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387 results on '"Pedesseau Laurent"'

1. Multiscale in modelling and validation for solar photovoltaics

Author

Abu Hamed Tareq, Adamovic Nadja, Aeberhard Urs, Alonso-Alvarez Diego, Amin-Akhlaghi Zoe, Auf der Maur Matthias, Beattie Neil, Bednar Nikola, Berland Kristian, Birner Stefan, Califano Marco, Capan Ivana, Cerne Bostjan, Chilibon Irinela, Connolly James. P., Cortes Juan Frederic, Coutinho Jose, David Christin, Deppert Knut, Donchev Vesselin, Drev Marija, Ehlen Boukje, Ekins-Daukes Nicholas, Even Jacky, Fara Laurentiu, Fuertes Marron David, Gagliardi Alessio, Garrido Blas, Gianneta Violetta, Gomes Maria, Guillemoles Jean-Francois, Guina Mircea, Halme Janne, Hocevar Mateja, Jacak Lucjan, Jacak Witold, Jaksic Zoran, Joseph Lejo k., Kassavetis Spyridon, Kazukauskas Vaidotas, Kleider Jean-Paul, Kluczyk Katarzyna, Kopecek Radovan, Krasovec Ursa Opara, Lazzari Jean-Louis, Lifshitz Efrat, Loncaric Martin, Madsen Søren Peder, Vega Antonio Marti, Mencaraglia Denis, Messing Maria E., Armando Felipe Murphy, Nassiopoulou Androula G., Neijm Ahmed, Nemcsics Akos, Neto Victor, Pedesseau Laurent, Persson Clas, Petridis Konstantinos, Popescu Lacramioara, Pucker Georg, Radovanović Jelena, Rimada Julio C., Ristova Mimoza, Savic Ivana, Savin Hele, Sendova-Vassileva Marushka, Sengul Abdurrahman, Silva José, Steiner Ullrich, Storch Jan, Stratakis Emmanuel, Tao Shuxia, Tomanek Pavel, Tomić Stanko, Tukiainen Antti, Turan Rasit, Ulloa Jose Maria, Wang Shengda, Yuksel Fatma, Zadny Jaroslav, and Zarbakhsh Javad

Subjects
multi-scale modelling, solar cells, third generation photovoltaics, semiconductors, nano structures, device simulation, Renewable energy sources, TJ807-830
Abstract

Photovoltaics is amongst the most important technologies for renewable energy sources, and plays a key role in the development of a society with a smaller environmental footprint. Key parameters for solar cells are their energy conversion efficiency, their operating lifetime, and the cost of the energy obtained from a photovoltaic system compared to other sources. The optimization of these aspects involves the exploitation of new materials and development of novel solar cell concepts and designs. Both theoretical modeling and characterization of such devices require a comprehensive view including all scales from the atomic to the macroscopic and industrial scale. The different length scales of the electronic and optical degrees of freedoms specifically lead to an intrinsic need for multiscale simulation, which is accentuated in many advanced photovoltaics concepts including nanostructured regions. Therefore, multiscale modeling has found particular interest in the photovoltaics community, as a tool to advance the field beyond its current limits. In this article, we review the field of multiscale techniques applied to photovoltaics, and we discuss opportunities and remaining challenges.

Published
2018
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5. Structural and thermodynamic limits of layer thickness in 2D halide perovskites

Author

Soe, Chan Myae Myae, Nagabhushana, GP, Shivaramaiah, Radha, Tsai, Hsinhan, Nie, Wanyi, Blancon, Jean-Christophe, Melkonyan, Ferdinand, Cao, Duyen H, Traoré, Boubacar, Pedesseau, Laurent, Kepenekian, Mikaël, Katan, Claudine, Even, Jacky, Marks, Tobin J, Navrotsky, Alexandra, Mohite, Aditya D, Stoumpos, Constantinos C, and Kanatzidis, Mercouri G

Subjects
Macromolecular and Materials Chemistry, Chemical Sciences, Physical Chemistry, Affordable and Clean Energy, layered compounds, homologous series, Ruddlesden-Popper halide perovskites, formation enthalpy, photovoltaics, Ruddlesden–Popper halide perovskites
Abstract

In the fast-evolving field of halide perovskite semiconductors, the 2D perovskites (A')2(A) n-1M n X3n+1 [where A = Cs+, CH3NH3+, HC(NH2)2+; A' = ammonium cation acting as spacer; M = Ge2+, Sn2+, Pb2+; and X = Cl-, Br-, I-] have recently made a critical entry. The n value defines the thickness of the 2D layers, which controls the optical and electronic properties. The 2D perovskites have demonstrated preliminary optoelectronic device lifetime superior to their 3D counterparts. They have also attracted fundamental interest as solution-processed quantum wells with structural and physical properties tunable via chemical composition, notably by the n value defining the perovskite layer thickness. The higher members (n > 5) have not been documented, and there are important scientific questions underlying fundamental limits for n To develop and utilize these materials in technology, it is imperative to understand their thermodynamic stability, fundamental synthetic limitations, and the derived structure-function relationships. We report the effective synthesis of the highest iodide n-members yet, namely (CH3(CH2)2NH3)2(CH3NH3)5Pb6I19 (n = 6) and (CH3(CH2)2NH3)2(CH3NH3)6Pb7I22 (n = 7), and confirm the crystal structure with single-crystal X-ray diffraction, and provide indirect evidence for "(CH3(CH2)2NH3)2(CH3NH3)8Pb9I28" ("n = 9"). Direct HCl solution calorimetric measurements show the compounds with n > 7 have unfavorable enthalpies of formation (ΔHf), suggesting the formation of higher homologs to be challenging. Finally, we report preliminary n-dependent solar cell efficiency in the range of 9-12.6% in these higher n-members, highlighting the strong promise of these materials for high-performance devices.

Published
2019

7. Ligand Driven Control and F‐Doping of Surface Characteristics in FASnI3 Lead‐Free Perovskites: Relation Between Molecular Dipoles, Surface Dipoles, Work Function Shifts, and Surface Strain.

Author

Basera, Pooja, Traore, Boubacar, Jiang, Pingping, Pedesseau, Laurent, Kepenekian, Mikaël, Even, Jacky, and Katan, Claudine

Subjects
MOLECULAR magnetic moments, OPTICAL susceptibility, PEROVSKITE, SURFACE strains, ELECTROMAGNETISM
Abstract

The performance and operational stability of perovskite‐based devices heavily rely on the interfacial properties between the photoactive perovskite layer and charge transport layers. Understanding the theoretical relationship between surface/interface dipoles and surface energetics is crucial for scientific understanding and practical applications. In this study, a method is applied that bridges classical electromagnetism and modern atomistic approaches. The impact of dipolar ligand molecules functionalizing the FASnI3 perovskite surface is investigated, with inspection of the interplay between surface dipole, charge transfer, and local strain effect, and corresponding shifts in the valence level. The results reveal that the contribution of individual molecular entities to surface dipoles and electric susceptibilities follows an essentially additive behavior. The influence of F doping usually used to mitigate Sn oxidation in Sn‐based layer for photovoltaic applications, is also discussed. Furthermore, the findings are compared with predictions from classical approaches employing a capacitor model that links the induced vacuum level shift and the molecular dipole moment. The insights gained from the study provide theoretical guidelines for fine‐tuning the work functions of materials, thus enabling effective interfacial engineering in this class of semiconductors. [ABSTRACT FROM AUTHOR]

Published
2024
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9. First principles study of a sodium borosilicate glass-former I: The liquid state

Author

Pedesseau, Laurent, Ispas, Simona, and Kob, Walter

Subjects
Condensed Matter - Disordered Systems and Neural Networks, Condensed Matter - Materials Science
Abstract

We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the question how boron is embedded into the local structure of the silicate network liquid. From the partial structure factors we conclude that there is a weak nanoscale phase separation between silicon and boron and that the sodium atoms form channel-like structures as they have been found in previous studies of sodo-silicate glass-formers. Our results for the X-ray and neutron structure factor show that this feature is basically unnoticeable in the former but should be visible in the latter as a small peak at small wave-vectors. At high temperatures we find a high concentration of three-fold coordinated boron atoms which decreases rapidly with decreasing T, whereas the number of four-fold coordinated boron atoms increases. Therefore we conclude that at the experimental glass transition temperature most boron atoms will be four-fold coordinated. We show that the transformation of [3]B into [4]B with decreasing T is not just related to the diminution of non-bridging oxygen atoms as claimed in previous studies, but to a restructuration of the silicate matrix. The diffusion constants of the various elements show an Arrhenius behavior and we find that the one for boron has the same value as the one of oxygen and is significantly larger than the one of silicon. This shows that these two network formers have rather different dynamical properties, a result that is also confirmed from the time dependence of the van Hove functions. Finally we show that the coherent intermediate scattering function for the sodium atoms is very different from the incoherent one and that it tracks the one of the matrix atoms., Comment: 15 pages; 14 figures

Published
2014
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10. First principles study of a sodium borosilicate glass-former II: The glass state

Author

Pedesseau, Laurent, Ispas, Simona, and Kob, Walter

Subjects
Condensed Matter - Disordered Systems and Neural Networks, Condensed Matter - Materials Science
Abstract

We use ab initio simulations to investigate the properties of a sodium borosilicate glass of composition 3Na_2O-B_2O_3-6SiO_2. We find that the broadening of the first peak in the radial distribution functions g_BO(r) and g_BNa(r) is due to the presence of trigonal and tetrahedral boron units as well as to non-bridging oxygen atoms connected to BO_3 units. In agreement with experimental results we find that the [3]B units involve a significant number of non-bridging oxygens whereas the vast majority of [4]B have only bridging oxygens. We determine the three dimensional distribution of the Na atoms around the [3]B and [4]B units and use this information to explain why the sodium atoms associated to the latter share more oxygen atoms with the central boron atoms than the former units. From the distribution of the electrons we calculate the total electronic density of states as well its decomposition into angular momentum contributions. The vibrational density of states shows at high frequencies a band that originates from the motion of the boron atoms. Furthermore we show that the [3]B and [4]B units give rise to well defined features in the spectrum which thus can be used to estimate the concentration of these structural entities. The contribution of [3]B can be decomposed further into symmetric and asymmetric parts that can also be easily identified in the spectrum. We show that certain features in the spectrum can be used to obtain information on the type of atom that is the second nearest neighbor of a boron in the [4]B unit. We calculate the average Born charges on the bridging and non-bridging oxygen atoms and show that these depend linearly on the angle between the two bonds and the distance from the connected cation, respectively. Finally we have calculated the frequency dependence of the dielectric function as well as the absorption spectra., Comment: 18 pages; 16 figures

Published
2014
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11. Tight-binding modelling of layered halide perovskites

Author

Thébaud, Simon, Cucco, Bruno, Quarti, Claudio, Volonakis, George, Pedesseau, Laurent, Kepenekian, Mikaël, Katan, Claudine, Even, Jacky, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Mons (UMons), and ANR-22-MER3-0006,PHANTASTIC,PHysics- and dAta-driven multiscale modelling desigN of layered lead halide perovskiTe mAterials for Stable phoTovoltaICs(2022)

Subjects
[PHYS]Physics [physics]
Abstract

International audience; In recent years, layered heterostructures of halide perovskites have emerged as promising optoelectronic systems due to their tunability and to the presence of strong excitonic effects [1], with potential applications for efficient light emission, spintronics, single-photon emission and photonic logic. This last technology is being developped by the H2020 POLLOC (polariton logic) consortium using exciton-polariton devices. From the theoretical point of view, first-principles studies of exciton physics in layered halide pervoskites are possible [2] but severely constrained by system size. To go beyond this limitation, symmetry-based semi-empirical tight-binding models have provided an efficient description of the electronic structure and optical properties of bulk halide perovskites [3-5]. In this talk, we will discuss such models and their extension to the case of layered perovskites, a stepping stone towards a robust description of excitons in these compounds within the tight-binding framework [6,7].[1] J.-C. Blancon et al., Nature Comm. 9, 2254 (2018) [2] C. Quarti et al., Adv. Optical Mater. 2023, 2202801[3] S. Boyer-Richard et al., J. Phys. Chem. Lett. 7, 3833 (2016)[4] A. Marronnier et al., ACS Nano 12, 3477 (2018)[5] Z. Wei et al., Nature Comm. 10, 5342 (2019) [6] R. Benchamekh et al., Phys. Rev. B 91, 045118 (2015)[7] Y. Cho et al., Phys. Chem. Lett. 10, 6189 (2019)This work was supported by the M-ERANET grant PHANTASTIC Call 2021.

Published
2023

12. Impact of surface passivation of III-V elements on Si (001) substrate based on absolute surface and barrier energy calculations

Author

Pallikkara Chandrasekharan, Sreejith, Gutpa, Divishth, Pedesseau, Laurent, Cornet, Charles, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), DFT calculations were performed at Institut FOTON, and the work was granted access to the HPC resources of TGCC/CINES/IDRIS under the allocation 2022-A0120911434 and 2023-A0140911434 made by GENCI., Société Française de Physique (SFP), Société Chimique de France (SCF), and ANR-21-CE24-0006,NUAGES,Nucléation et croissance de III-V sur Si explorées in situ(2021)

Subjects
[PHYS]Physics [physics], III-V/Si epitaxy, Surface energy, Barrier energy, [CHIM]Chemical Sciences, Density Functional Theory, Nudged elastic band
Abstract

International audience; Considering the cheap and larger substrate advantages offered by standard Si industrial processes, the integration of III-V compound semiconductors on Si (001) substrates is a way of dramatically reducing the manufacturing cost of many devices. Elucidation of surface passivation is one of the key parameters during wetting-property studies and heterogeneous epitaxy, as it fundamentally controls the growth and physical properties of composite materials and devices for photonics, electronics, or energy harvesting applications [1-3] . In this work, with the use of Density Functional Theory (DFT), we analyze the surface passivation behavior of H and III-Vs on Si by determining the absolute surface energies, and barrier energies (using nudged elastic band method). This approach is anticipated to be useful for numerous different associations of surface passivation [3,4] . We finally provide quantitative evidence using DFT simulations that the nature of monoatomic layer that forms on the substrate surface can have a significant impact on the general description of surface passivation as well as the wetting-properties and epitaxial growth of the III-V semiconductor heterostructure on Si.[1] I. Lucci et al., Physical Review Materials 2 (6), 060401 (R), (2018).[2] I. Lucci et al., Advanced Functional Materials, 28(30):1801585, (2018).[3] L. Pedesseau et al., arXiv preprint arXiv:2303.15566 (2023).[4] C. Cornet et al., Phys. Rev. Mater. 4, 053401 (2020).

Published
2023

13. Symmetry-informed tight-binding modeling of disordered hybrid perovskites

Author

Thébaud, Simon, Quarti, Claudio, Volonakis, George, Kepenekian, Mikaël, Pedesseau, Laurent, Katan, Claudine, Even, Jacky, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Université de Mons (UMons), Institut des Sciences Chimiques de Rennes (ISCR), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and ANR-22-MER3-0006,PHANTASTIC,PHysics- and dAta-driven multiscale modelling desigN of layered lead halide perovskiTe mAterials for Stable phoTovoltaICs(2022)

Subjects
[PHYS]Physics [physics]
Abstract

International audience; In the past decade, hybrid halide perovskites have generated tremendous interest as optoelectronic materials, particularly for photovoltaïc applications due to impressive conversion efficiency values reaching over 25% in only a few years. Their large-scale industrial application, however, depends on subsequent improvements of their stability and tunability that can be achieved in both halide solid solutions (in which I, Br and Cl anions are mixed on a disordered sublattice) and two-dimensional halide perovskites (in which charge carriers are confined within inorganic atomic layers separated by organic spacers) [1,2]. Thus, it is crucial to gain an understanding of the electronic properties and carrier transport in these systems. In this talk, I will describe how a model tight-binding Hamiltonian can be extended from the archetypal CH3NH3PbI3 bulk perovskite [3-5] to mixed halide perovskites and two-dimensional perovskites using a combination of symmetry considerations and DFT calculations. This will pave the way towards a robust theoretical treatment of halide clustering effects in the former, and towards a proper description of the excitonic fine structure in the latter.[1] V Diez-Cabanes et al., Adv. Optical Mater 2001832 (2021).[2] S. Sidhik et al., Science 377, 1425 (2022)[3] S. Boyer-Richard et al., J. Phys. Chem. Lett. 7, 3833 (2016)[4] A. Marronnier et al., ACS Nano 12, 3477 (2018)[5] Z. Wei et al., Nature Communications 10, 5342 (2019)This work was supported by the M-ERANET grant PHANTASTIC Call 2021.

Published
2023

14. Unveiling surface and interface properties of Pb-free perovskites from atomicscale simulation for thin-film device applications

Author

Pedesseau, Laurent, Jiang, Pingping, Traore, Boubacar, Kepenekian, Mikaël, Katan, Claudine, Volonakis, George, Even, Jacky, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and PEDESSEAU, Laurent

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.PHYS]Physics [physics]/Physics [physics], [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [PHYS.PHYS] Physics [physics]/Physics [physics], [PHYS.COND.CM-MS] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Abstract

International audience

Published
2022

16. Intrinsic Formamidinium Tin Iodide Nanocrystals by Suppressing the Sn(IV) Impurities

Author

Dirin, Dmitry N., primary, Vivani, Anna, additional, Zacharias, Marios, additional, Sekh, Taras V., additional, Cherniukh, Ihor, additional, Yakunin, Sergii, additional, Bertolotti, Federica, additional, Aebli, Marcel, additional, Schaller, Richard D., additional, Wieczorek, Alexander, additional, Siol, Sebastian, additional, Cancellieri, Claudia, additional, Jeurgens, Lars P. H., additional, Masciocchi, Norberto, additional, Guagliardi, Antonietta, additional, Pedesseau, Laurent, additional, Even, Jacky, additional, Kovalenko, Maksym V., additional, and Bodnarchuk, Maryna I., additional

Published
2023
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18. Surfaces/interfaces in atomic-scale semiconductor devices: structural and electronic properties of Pb-free perovskites and charge transport materials

Author

Pedesseau, Laurent, Jiang, Pingping, Traore, Boubacar, Kepenekian, Mikaël, Katan, Claudine, Volonakis, George, Even, Jacky, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and European Project: 862656,DROP-IT

Subjects
[PHYS]Physics [physics], [CHIM]Chemical Sciences
Abstract

International audience; Halide perovskites have captivated the research community over the past decade mainly in the photovoltaic field as a new generation of absorber materials for high-efficiency and low-cost solar cells. Nowadays, the power conversion efficiency (PCE) is reaching 25.7% for single cells and 31.3% for Perovskite/Si tandem cells. Moreover, halide perovskites exhibit attractive potential for Lasers, LEDs, Photodetectors, Photocatalysis. Nevertheless, despite promising low manufacturing costs, short payback time and abundant material resources, the potential industrial use of halide perovskites is still be hampered by toxicity issues, device stability and upscaling. Researchers are also looking for alternative materials related to the substitution of Pb by Sn in standard halide perovskite structures, double perovskite structures, perovskite-like structures or even non-perovskite structures such as rudorfittes. Importantly, the low-bandgap Pb-Sn alloyed perovskite allows the building of all-perovskite tandem solar cells that shall overcome the performances of single-junction perovskite cells. In fact, of all possible means to improve perovskite film quality and suppress nonradiative recombination in optoelectronic devices for a high photo conversion efficiency purpose, the surface and interface functionalizations after the assembly with charge transport layer (CTL) are one of the most critical parameters . In view of the sophisticated chemical and physical properties of Sn-based perovskites, theoretical calculations based on density functional theory (DFT) may provide a useful insight into the interplay between absorbers and CTLs. Here, FASnI3 is chosen as a benchmark material. We thoroughly investigate the influence of its surface termination on structural and electronic properties when interfacing with organic C60 (100) and inorganic SnO2 (100) and (110), including the intermediate work function calculations on the free-standing slabs. Based on the theoretical methology developed in our team, we have evidenced the proportionality between work function shifts and surface dipoles, providing an additional microscopic insight into interfacial properties in lead-free heterostructures.

Published
2022

19. Determination of absolute 'surface/interface' energies in heterogeneous materials and hetero-interfaces: A theoretical approach

Author

Pedesseau, Laurent, Chen, Lipin, Lucci, Ida, Gutpa, Divishth, Cornet, Charles, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.PHYS]Physics [physics]/Physics [physics], [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [CHIM.INOR]Chemical Sciences/Inorganic chemistry, [INFO.INFO-MO]Computer Science [cs]/Modeling and Simulation
Abstract

International audience

Published
2022

20. Intrinsic formamidinium tin iodide nanocrystals by suppressing the Sn(IV) impurities

Author

Dirin, Dmitry, primary, Bodnarchuk, Maryna, additional, Zacharias, Marios, additional, Cherniukh, Ihor, additional, Yakunin, Sergii, additional, Bertolotti, Federica, additional, Aebli, Marcel, additional, Vivani, Anna, additional, Masciocchi, Norberto, additional, Guagliardi, Antonietta, additional, Pedesseau, Laurent, additional, Even, Jacky, additional, Kovalenko, Maksym, additional, and Schaller, Richard, additional

Published
2022
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22. Atomistic studies of surface and interface properties in lead-free halide perovskite semiconductor devices

Author

Pedesseau, Laurent, Jiang, Pingping, Traore, Boubacar, Kepenekian, Mikaël, Katan, Claudine, Volonakis, George, Even, Jacky, PEDESSEAU, Laurent, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.INOR] Chemical Sciences/Inorganic chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.PHYS]Physics [physics]/Physics [physics], [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [PHYS.PHYS] Physics [physics]/Physics [physics], [INFO.INFO-MO] Computer Science [cs]/Modeling and Simulation, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, [INFO.INFO-MO]Computer Science [cs]/Modeling and Simulation, [PHYS.COND.CM-MS] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Abstract

International audience

Published
2022

23. From bulk, to surface and interface properties of unusual semiconductors at the atomic scale to promising devices

Author

Pedesseau, Laurent, Jiang, Pingping, Traore, Boubacar, Kepenekian, Mikaël, Katan, Claudine, Volonakis, George, Even, Jacky, PEDESSEAU, Laurent, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.PHYS]Physics [physics]/Physics [physics], [SPI.NANO] Engineering Sciences [physics]/Micro and nanotechnologies/Microelectronics, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [PHYS.PHYS] Physics [physics]/Physics [physics], [SPI.NANO]Engineering Sciences [physics]/Micro and nanotechnologies/Microelectronics, [PHYS.COND.CM-MS] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Abstract

International audience

Published
2022

24. Tuning the properties of multilayered perovskites and their interfaces for optoelectronic applications

Author

Even, Jacky, Traore, Boubacar, Quarti, Claudio, Jiang, Junke, Pedesseau, Laurent, Volonakis, Yorgos, Kepenekian, Mikaël, Katan, Claudine, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Mons (UMons), and European Project: PeroCUBE

Subjects
[PHYS]Physics [physics], [CHIM]Chemical Sciences
Abstract

National audience; The presentation will focus on the interplay between structural, interfacial and optoelectronic properties in 2D multilayered halide perovskites, either in Ruddlesden Popper (RP) or Dion Jacobson (DJ) structure. At present, perovskite materials are mixed with each other in complex alloys and heterostructures, including 2D/3D compositions, combined with additives or protecting layers to improve their stability and/or defectiveness as well as assembled with carrier selective layers, other materials and components to turn them into devices. Considering the target applications, ambient conditions predominate with additional issues related, for example, to the intrinsic dynamics in action in the MHP structure that may not be well captured using static averaged structures.Based on a set of customized examples, this talk will summarize recent theoretical results obtained by our group that aimed at answering questions such as: i) How do these engineering strategies impact the work function and absolute valence band energy of the MHP material? ii) Is it correlated with surface/interface dipoles? iii) Can one quantitatively assess energy level alignments of MHP semiconductors based on first-principles electronic structure calculations? How can one get rid of the stochastic dynamics of organic cations and further include cation and anion alloying while computing materials properties? iv) Is it possible to extract semi-empirical formula for molecular passivation at surface or transitivity rules for interface dipoles?Special attention will be paid on newly discovered phases and compositions and opportunities to further engineer MHP properties in connection with their use in devices under working conditions. We will see that in practical cases the funneling of electronic carriers to the 2D crystal edges, important for ionization of electron-hole pairs in 2D RP phases, is also at work in bromide perovskites. Continuous and ultrafast photodoping will be further discussed, demonstrating their strong impact on the structural and carrier transport properties of DJ perovskites

Published
2022

26. Dangling Octahedra Enable Edge States in 2D Lead Halide Perovskites

Author

Qin, Yan, primary, Li, Zhi‐Gang, additional, Gao, Fei‐Fei, additional, Chen, Haisheng, additional, Li, Xiang, additional, Xu, Bin, additional, Li, Qian, additional, Jiang, Xingxing, additional, Li, Wei, additional, Wu, Xiang, additional, Quan, Zewei, additional, Ye, Lei, additional, Zhang, Yang, additional, Lin, Zheshuai, additional, Pedesseau, Laurent, additional, Even, Jacky, additional, Lu, Peixiang, additional, and Bu, Xian‐He, additional

Published
2022
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28. Recent results on metal halide perovskites and their interfaces*

Author

Traore, Boubacar, Quarti, Claudio, Jiang, Junke, Pedesseau, Laurent, Volonakis, George, Kepenekian, Mikael, Even, Jacky, Katan, Claudine, Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), University of Mons [Belgium] (UMONS), This research received funding from the European Union’s Horizon 2020 program, through and Innovation Action under the grant agreement No. 861985 (PeroCUBE). J.E. acknowledges the Institut Universitaire de France., European Project: PeroCUBE, KATAN, Claudine, and High-Performance Large Area Organic Perovskite devices for lighting, energy and Pervasive Communications - PeroCUBE - INCOMING

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.MATE] Chemical Sciences/Material chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], [PHYS.COND] Physics [physics]/Condensed Matter [cond-mat]
Abstract

International audience; The considerable attention paid to metal halide perovskites (MHP) in recent years led to several scientific and technological advances. This in turn raised important questions that currently challenge the limits of available theoretical techniques and atomistic models. At present, perovskite materials are mixed with each other in complex alloys and heterostructures, including 2D/3D compositions, combined with additives or protecting layers to improve their stability and/or defectiveness as well as assembled with carrier selective layers, other materials and components to turn them into devices. Considering the target applications, ambient conditions predominate with additional issues related, for example, to the intrinsic dynamics in action in the MHP structure that may not be well captured using static averaged structures.Based on a set of customized examples, this talk will summarize recent theoretical results obtained by our group that aimed at answering questions such as: i) How do these engineering strategies impact the work function and absolute valence band energy of the MHP material? ii) Is it correlated with surface/interface dipoles? iii) Can one quantitatively assess energy level alignments of MHP semiconductors based on first-principles electronic structure calculations? How can one get rid of the stochastic dynamics of organic cations and further include cation and anion alloying while computing materials properties? iv) Is it possible to extract semi-empirical formula for molecular passivation at surface or transitivity rules for interface dipoles? Special attention will be paid on newly discovered phases and compositions and opportunities to further engineer MHP properties in connection with their use in devices under working conditions.*This research received funding from the European Union’s Horizon 2020 program, through and Innovation Action under the grant agreement No. 861985 (PeroCUBE). J.E. acknowledges the Institut Universitaire de France.

Published
2022

30. Hétéro-épitaxie III-V/Si : contrôle des propriétés des surfaces et interfaces pour la photo-électrochimie

Author

Cornet, Charles, Chen, Lipin, Piriyev, Mekan, Loget, Gabriel, Fabre, Bruno, Patriarche, Gilles, Léger, Yoan, Beck, Alexandre, Ponchet, Anne, Skibitzki, Oliver, Turban, Pascal, Schieffer, Philippe, Pedesseau, Laurent, Even, Jacky, Bertru, Nicolas, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre de Nanosciences et de Nanotechnologies (C2N), Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Centre d'élaboration de matériaux et d'études structurales (CEMES), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Innovations for High Performance Microelectronics (IHP), Institut de Physique de Rennes (IPR), Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS), ANR-21-CE09-0020,PIANIST,Propriétés physiques de matériaux hybrides semi-métal/semi-conducteur III-V/Si(2021), and ANR-14-CE26-0014,ANTIPODE,Analyse approfondie de la nucléation III-V/Si pour les composants photoniques hautement intégrés(2014)

Subjects
[PHYS]Physics [physics], [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [CHIM.CATA]Chemical Sciences/Catalysis, [SPI.MAT]Engineering Sciences [physics]/Materials
Abstract

National audience; L’intégration monolithique de semi-conducteurs III-V sur substrat de Si a de nombreux avantages dans le domaine de la photonique, de l’électronique, ou de l’énergie. Dans cet exposé, nous montrerons tout d’abord le rôle fondamental des surfaces et interfaces et de leur structure atomique lors de la croissance III-V sur Si. Nous montrerons ensuite que les parois d’antiphase créées lors de la croissance cristalline se comportent comme des singularités 2D avec des propriétés de confinement de porteurs et de phonons originales. Enfin, nous montrerons comment ces singularités peuvent dans certains cas se comporter comme des inclusions semi-métalliques, et comment il est possible de s’en servir pour la production d’hydrogène solaire.

Published
2022

31. Hybrid ambipolar 2D semimetal/semiconductor III-V/Si heterostructures: Promises for photonics, energy harvesting and electronics

Author

Cornet, Charles, Chen, Lipin, Piriyev, Mekan, Rodriguez, Jean-Baptiste, Loget, Gabriel, Fabre, Bruno, Cerutti, Laurent, Patriarche, Gilles, Léger, Yoan, Beck, Alexandre, Turban, Pascal, Schieffer, Philippe, Levallois, Christophe, Pedesseau, Laurent, Even, Jacky, Tournié, Eric, Bertru, Nicolas, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Institut d’Electronique et des Systèmes (IES), Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Composants à Nanostructure pour le moyen infrarouge (NANOMIR), Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Matériaux (MAT), Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM), Institut des Sciences Chimiques de Rennes (ISCR), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre de Nanosciences et de Nanotechnologies (C2N), Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Institut de Physique de Rennes (IPR), Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS), Photonique et Ondes (PO), The authors acknowledge the French National Research Agency for funding through the ANR project PIANIST (ANR-21-CE09-0020), the French program on Investment for the Future (ANR-11-EQPX-0016), Rennes Métropole through the 'REMOTE' project and the H2020 program of the European Union (GA 780240). This work received support from the RENATECH network for part of the transmission electron microscopy studies and within NanoRennes for technological support. DFT calculations were performed at Institut FOTON and the work was granted access to the HPC resources of TGCC/CINES/IDRIS under the allocation 2020-A0080911434 and 2021-A0100911434 made by GENCI, VEBLEO international organization, ANR-21-CE09-0020,PIANIST,Propriétés physiques de matériaux hybrides semi-métal/semi-conducteur III-V/Si(2021), and ANR-11-EQPX-0016,EXTRA,Centre d'Excellence sur les Antimoniures(2011)

Subjects
[PHYS]Physics [physics], [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS, [SPI.MAT]Engineering Sciences [physics]/Materials
Abstract

International audience

Published
2021

32. Physics of 2D perovskites

Author

Even, Jacky, Blancon, Jean Christophe, Sidhik, Siraj, li, weibin, Zhang, Hao, Li, Wei, Traore, Boubacar, Pedesseau, Laurent, Volonakis, George, Kepenekian, Mikael, Stoumpos, Constantinos, Kanatzidis, Mercouri, Mohite, Aditya, Katan, Claudine, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Rice University [Houston], Nankai University (NKU), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), University of Crete [Heraklion] (UOC), Northwestern University [Evanston], European Project: PeroCUBE, European Project: 899141,PoLLoC, Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[PHYS]Physics [physics]
Abstract

International audience; In the past years, solution-processed organometallic perovskite based solar cells have emerged as a promising low-cost thin-film photovoltaic technology. 3D halide perovskite semiconductors and their 2D or OD nanostructures present specific symmetry and electronic properties, including giant spin-orbit coupling (SOC) effects. The ultrahigh softness of the halide perovskite lattice is also characteristic, and the role of the electron-phonon coupling, especially at temperatures relevant for device operation, is not fully understood. The presentation will focus on 2D perovskites, composed of perovskites layers sandwiched between two layers of large organic cations, described in the 90’s as self-assembled quantum and dielectric well systems.

Published
2021

33. Ab initio material design of low-band gap double and vacancy ordered perovskites

Author

Volonakis, George, Cucco, Bruno, Pedesseau, Laurent, and Kepenekian, Mikaël

Subjects
solar cell, optoelectronic applications, Lead free, electronic structure
Abstract

Lead-based halide perovskites have emerged as a most prominent candidate for emerging opto-electronic applications. In this talk we will briefly showcase recent efforts towards designing new Pb-free semiconductors that are alternatives to traditional halide perovskites, for which computational approaches from first-principles have been extensively successful and revealed a seriesof new compounds withinthe so-called halide double perovskites family and vacancy ordered perovskites. Among these, Cs2BiAgBr6has the narrower indirect band gap of 1.9 eV, [1] and Cs2InAgCl6is the only direct band gap semiconductor, yet with a large gap of 3.3 eV. [2] All of them exhibit low carrier effective masses and consequently, are prominent candidates for a range of opto-electronic applications such as photovoltaics, light-emitting devices, sensors, and photo-catalysts. [3]We will specifically outline the computational ab initio design strategy that led to the synthesis of these compounds, and particularly focus on the insights we can get from first-principles calculations in order to facilitate the synthesis, improve their opto-electronic properties and the in-silico identification of compounds with properties that are similar to the lead-halide perovskites. The newly developed concept of analogs will lead us to identify a new oxide double perovskite semiconductor, Ba2AgIO6, which exhibits an electronic band structure remarkably similar to that of our recently discovered halide double perovskite Cs2AgInCl6, but with a band gap in the visible range at 1.9 eV. [4] In the final part of our talk, we will employ this strategy to explore the phase space of vacancy-ordered double perovskite and discuss the case of Zr-based compounds as stable alternates to Cs2TiX4 with X=Br,I, which exhibit lighter charge carrier effective masses.[5] This DROP-IT project has received funding from the European Union’s Horizon 2020 research and innovation Program under the grant agreement No 862656. The information and views set out in the abstracts and presentations are those of the authors and do not necessarily reflect the official opinion of the European Union. Neither the European Union institutions and bodies nor any person acting on their behalf may be held responsible for the use which may be made of the information contained herein. [1] G. Volonakis et al., Journal Physical Chemistry Letters71254 (2016) [2] G. Volonakis et al., Journal Physical Chemistry Letters 8 772 (2017) [3] G. Volonakis et al., Journal Physical Chemistry Letters, 83917 (2017) [4] G. Volonakis et al., Journal Physical Chemistry Letters, 10 1722 (2019) [5] B. Cucco et al., Applied Physics Letters (under review 2021)

Published
2021
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35. DFT study of the optoelectronic properties of 2D multilayered perovskites

Author

Bergonzoni, Ashanti, Li, Xiaotong, Pillet, Sébastien, Boukheddaden, Kamel, Yangui, Aymen, Pedesseau, Laurent, Traore, Boubacar, Katan, Claudine, Kanatzidis, Mercouri, Even, Jacky, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Northwestern University [Evanston], Cristallographie, Résonance Magnétique et Modélisations (CRM2), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Saclay, Lund University [Lund], Institut des Sciences Chimiques de Rennes (ISCR), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Israeli-French scientific cooperation (Joint Research Projects 2019-2021 ALLPOA) CNRS, Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)

Subjects
[PHYS]Physics [physics], [CHIM]Chemical Sciences
Abstract

National audience; Used alone or associated with a 3D structure in a 2D/3D heterojunction, two-dimensional (2D) halide perovskites have recently emerged as a game changer in the field of perovskites solar cells thanks to their excellent optoelectronic properties combined with an enhanced material stability.

Published
2021

36. Ag-Bi-I rudorffites for solar-cell applications: Insights on their structures, electronic and optical properties from first-principles

Author

Cucco, Bruno, Pedesseau, Laurent, Katan, Claudine, Even, Jacky, Kepenekian, Mikael, Volonakis, George, Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), European Project: 862656,DROPIT, Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), and Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)

Subjects
[PHYS]Physics [physics], [CHIM]Chemical Sciences
Abstract

National audience; Lead halide perovskites exhibit excellent photovoltaic properties and over the past years have revolutionized the field of solution processed photovoltaics, achieving record power conversion efficiencies (PCE) of above 25.5%. Yet, due to concerns raised regarding the presence of the nonenvironmentally friendly Pb-atoms, the quest for stable non-toxic materials with high photo-conversion efficiency remains an active topic of research. In 2017, silver bismuth halides with an AaBbXx (x = a+3b) lattice, were shown to be highly stable and promising candidate materials for solar cell applications. These compounds, also called rudorffites, exhibit optical band gaps ranging between 1.4 eV to 2.0 eV, impressive high short-circuit current [4,5] and have achieved PCE of up to 5.6%.

Published
2021

37. White-light emitting Ruddlesden-Popper perovskites

Author

Bergonzoni, Ashanti, Pillet, Sébastien, Boukheddaden, Kamel, Yangui, Aymen, Pedesseau, Laurent, Traoré, Boubacar, Katan, Claudine, Even, Jacky, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Cristallographie, Résonance Magnétique et Modélisations (CRM2), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Saclay, Lund University [Lund], Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and even, jacky

Subjects
[PHYS]Physics [physics], [CHIM] Chemical Sciences, [CHIM]Chemical Sciences, [PHYS] Physics [physics]
Abstract

International audience; Recently, owing to their excellent optoelectronic properties combined with an enhancedmaterial stability, two-dimensional (2D) organic halide perovskites have emerged as an attractive alternative to 3D perovskites for photovoltaics . More, their ability to emit white-light at room temperature with a good color rendering projected this family of materials into the spotlight of potential future low-cost white LED components .

Published
2021

38. Towards lead-free perovskite device architectures: interface simulations of tin-based heterostructures

Author

Pedesseau, Laurent, Jiang, Pingping, Traore, Boubacar, Kepenekian, Mika��l, Volonakis, George, Katan, Claudine, Even, Jacky, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), European Project: 862656,DROPIT, Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[PHYS]Physics [physics], [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], ComputingMilieux_MISCELLANEOUS
Abstract

Following the emergence of lead halide perovskites as record-breaking materials for emerging photovoltaic applications, lead-free perovskites are gaining interest as novel materials which are compatible with inkjet-printing based technologies1,2,3. Bulk properties are of the prime importance, but charge transport can be rapidly altered across the interface of perovskite/ (hole or electron) transport layer (HTL or ETL). Yet, due to the size and complexity of the interface systems, a thorough ab initio modeling of the interfaces remains elusive to-date. Within this work, to explore the atomic-scale details of the structural and electronic properties of these materials, we employ state-of-the-art density functional theory (DFT) based calculations of model tin-based heterostructures. We investigate in particular three-dimensional corner-sharing Sn-based perovskites, their surface and interface properties and calculate the interaction of the materials with charge transport layers (CTLs). Our approach reveals the electronic band alignments and dielectric mismatches between perovskite layers and the most important hole and electron transport layers that have been used in prototype thin film device architectures4,5. In an effort to understand the fundamental physico-chemical mechanisms that govern the interactions between the photo-active absorber material and CTLs, we also probe the influence of surface termination on structural and electronic properties at FASnI3/C60 (as ETL) interfaces and FASnI3/NiOx (as ETL) interfaces. Our findings give a detailed insight into the interface engineering necessary for optimizing the next generation of environmental-friendly high-performing opto-electronic devices. This DROP-IT project1 has received funding from the European Union’s Horizon 2020 research and innovation Program under the grant agreement No 862656. The information and views set out in the abstracts and presentations are those of the authors and do not necessarily reflect the official opinion of the European Union. Neither the European Union institutions and bodies nor any person acting on their behalf may be held responsible for the use which may be made of the information contained herein. References: (1) DROPIT https://www.uv.es/dropit/ (accessed June 22, 2021). (2) Volonakis, G.; Filip, M. R.; Haghighirad, A. A.; Sakai, N.; Wenger, B.; Snaith, H. J.; Giustino, F. Lead-Free Halide Double Perovskites via Heterovalent Substitution of Noble Metals. J. Phys. Chem. Lett. 2016, 7 (7), 1254–1259. https://doi.org/10.1021/acs.jpclett.6b00376. (3) Volonakis, G.; Haghighirad, A. A.; Milot, R. L.; Sio, W. H.; Filip, M. R.; Wenger, B.; Johnston, M. B.; Herz, L. M.; Snaith, H. J.; Giustino, F. Cs2InAgCl6: A New Lead-Free Halide Double Perovskite with Direct Band Gap. J. Phys. Chem. Lett. 2017, 8 (4), 772–778. https://doi.org/10.1021/acs.jpclett.6b02682. (4) Traore, B.; Pedesseau, L.; Blancon, J.-C.; Tretiak, S.; Mohite, A. D.; Even, J.; Katan, C.; Kepenekian, M. Importance of Vacancies and Doping in Hole Transporting Nickel Oxide Interface with Halide Perovskites. ACS Appl. Mater. Interfaces 2020. https://doi.org/10.1021/acsami.9b19457. (5) Canicoba, N. D.; Zagni, N.; Liu, F.; McCuistian, G.; Fernando, K.; Bellezza, H.; Traoré, B.; Rogel, R.; Tsai, H.; Le Brizoual, L.; et al. Halide Perovskite High-k Field Effect Transistors with Dynamically Reconfigurable Ambipolarity. ACS Materials Lett. 2019, 1 (6), 633–640. https://doi.org/10.1021/acsmaterialslett.9b00357.

Published
2021

39. Nonadiabatic molecular dynamics analysis of hybrid Dion–Jacobson 2D leads iodide perovskites: A Nonadiabatic Molecular Dynamics Study

Author

Wang, Ying, Pedesseau, Laurent, Katan, Claudine, Even, Jacky, Prezhdo, Oleg, Tretiak, Sergei, Ghosh, Dibyajyoti, Neukirch, Amanda, University of Southern California (USC), Los Alamos National Laboratory (LANL), Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Indian Institute of Technology Delhi (IIT Delhi), The work at Los Alamos National Laboratory (LANL) wassupported by the LANL LDRD program (S.G.L., F.L., W.N., A.J.N.,and S.T.). This work was done in part at Center for NonlinearStudies (CNLS) and the Center for Integrated Nanotechnologies(CINT), a U.S. Department of Energy and Office of Basic EnergySciences user facility, at LANL. This research used resourcesprovided by the LANL Institutional Computing Program. LANL isoperated by Triad National Security, LLC, for the National NuclearSecurity Administration of the U.S. Department of Energy underContract No. 89233218NCA000001. J.E. acknowledges the financialsupport from the Institut Universitaire de France. Y.W. and O.V.P.acknowledge support of the U. S. Department of Energy, Grant No.DE-SC0014429., Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Abstract

International audience; The past six years have witnessed the rapid growth of interest in Dion–Jacobson (DJ) phase two-dimensional (2D) hybrid halide perovskitesas optoelectronic materials with considerable intrinsic stability. The precise relationships between structural variations and the resultingcharge carrier dynamics at finite temperature in these materials are keys to practical applications and are not yet completely understood.Here, we study 3-(aminomethyl) piperidinium (3AMP) and 4-(aminomethyl) piperidinium (4AMP) spacer cation-based lead iodide DJphase systems and find these spacer cations to have a profound impact on the structural dynamics. Particularly, large conformational dynamicsof the 3AMP-based perovskite compared to that of the 4AMP at room temperature leads to pronounced state energy fluctuation nearband edges and further results in a shorter quantum coherence. The faster quantum decoherence of the 3AMP spacer-based perovskiteunderpins a longer nonradiative lifetime, offering insight into its superior performance as an optoelectronic material. This work sheds lighton the relationship between structural fluctuations and charge carrier dynamics that can help in designing 2D perovskites with superior photophysicalproperties.

Published
2021

40. Electronic structure and stability of Ti- and Zr-based vacancy ordered double perovskites

Author

Cucco, Bruno, Bouder, Gaelle, Pedesseau, Laurent, Katan, Claudine, Even, Jacky, Kepenekian, Mikaël, and Volonakis, George

Subjects
solar cell, optoelectronic applications, Lead Free, electronic structure
Abstract

Along the past few years, the vacancy-ordered halide double perovskites (VOHDP) have been extensively investigated as promising candidates for various optoelectronic applications [1]. Among these compounds, Cs2TiBr6 and Cs2TiI6 are VOHDP that have been successfully synthesised, and are reported to be interesting photoactive materials with band-gaps well within the visible range (1.02-2.00 eV) and potentially good carrier transport properties [2–4]. Photovoltaic devices using Cs2TiBr6 achieved a 3.3% power-conversion efficiency [3], though their actual potential has been recently questioned [5]. In this work, we perform a thorough computational analysis of the electronic structure, the mechanical and chemical stability, and the optical properties, of the entire family of VOHDP that have the same B’-site electronic valence as Ti4+ (i.e., d10). By doing so, we probe the potential tuning limits of their opto-electronic properties, extend the existing understanding on the well-established Ti-based materials, and propose the less-known Zr-based compounds (i.e., Cs2ZrX6; X=Br, I) as potential prominent alternatives. In particular, we employ three levels of calculations: DFT-PBE, hybrid functionals, and state-of-the-art GW, to calculate their electronic structure, and perform a complete symmetry analysis of the electronic bands to reveal its consequences of the exhibited band-gaps and charge carrier effective masses. We also show the importance of spin-orbit coupling effects, highlight the limitations when calculating quasi-particle corrections, and demonstrate how a simple crystal field theory can be used to describe the observed electronic structure. Furthermore, we investigate all possible decomposition reaction pathways to competing compounds, and further assess their mechanical stability by means of phonon calculations. Overall, our findings unveil the fundamental electronic and optical properties of Cs2TiBr6, establish the stability and tunability limits of electronic band-gaps and effective mass within the family of VOHDP materials with a d10 electronic configuration, but most importantly propose a novel composition for the next generation of optoelectronic devices, namely Cs2ZrI6 that has been practically unexplored to date. Acknowledgments The research leading to these results has received funding from the European Union’s Horizon 2020 program, through a FET Open research and innovation action under the grant agreement No 862656 (DROP-IT). References [1] A. E. Maughan et al., Chem. of Mater. 31, 1184 (2019). [2] M.-G. Ju et al., ACS Energy Lett. 3, 297 (2018). [3] M. Chen et al, Joule 2, 558 (2018). [4] D. Kong et al., J. Mater. Chem. C 8, 1591 (2020). [5] J. Euvrard et al., J. Mater. Chem. A 8, 4049 (2020).

Published
2021
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41. Electronic Structure and Stability of Cs2TiX6 and Cs2ZrX6 (X = Br, I) Vacancy Ordered Double Perovskites

Author

Cucco, Bruno, Bouder, Gaëlle, Pedesseau, Laurent, Katan, Claudine, Even, Jacky, Kepenekian, Mikaël, Volonakis, George, Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), and European Project: 862656,DROPIT

Subjects
[PHYS]Physics [physics], [CHIM]Chemical Sciences, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2021

42. III-V/Si photoelectrodes with ambipolar properties

Author

Chen, Lipin, Léger, Yoan, Loget, Gabriel, Piriyev, Mekan, Jadli, Imen, Tricot, Sylvain, Rohel, Tony, Bernard, Rozenn, Beck, Alexandre, Le Pouliquen, Julie, Turban, Pascal, Schieffer, Philippe, Levallois, Christophe, Fabre, Bruno, Pedesseau, Laurent, Even, Jacky, Bertru, Nicolas, Cornet, Charles, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Institut de Physique de Rennes (IPR), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Centre National de la Recherche Scientifique (CNRS), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[PHYS]Physics [physics], [SPI.OPTI]Engineering Sciences [physics]/Optics / Photonic, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS, [SPI.MAT]Engineering Sciences [physics]/Materials
Abstract

National audience

Published
2021

43. III-V/Si antiphase boundaries used as 2D-semimetallic topological vertical inclusions for solar hydrogen production

Author

Chen, Lipin, Léger, Yoan, Loget, Gabriel, Piriyev, Mekan, Jadli, Imen, Tricot, Sylvain, Rohel, Tony, Bernard, Rozenn, Beck, Alexandre, Le Pouliquen, Julie, Turban, Pascal, Schieffer, Philippe, Levallois, Christophe, Fabre, Bruno, Pedesseau, Laurent, Even, Jacky, Bertru, Nicolas, Cornet, C., Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut de Physique de Rennes (IPR), Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS), Renatech +, Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Centre National de la Recherche Scientifique (CNRS), and Cornet, Charles

Subjects
[CHIM.MATE] Chemical Sciences/Material chemistry, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [CHIM.MATE]Chemical Sciences/Material chemistry, [PHYS.COND.CM-MS] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2021

46. Propriétés optoélectroniques et structurales des pérovskites halogénées 3D, 2D and 0D : quelques résultats récents

Author

Even, Jacky, Pedesseau, Laurent, Rolland, Alain, Katan, Claudine, and Kepenekian, Mikaël

Abstract

Outline Introduction to 3D perovskites and photovoltaics Phonons and electron phonon coupling in 3D perovskites Importance of edge states in 2D layered perovskites for photovoltaic applications Light induced enhancement of 2D perovskite solar cells efficiency Hot carriers in 3D and 2D Perovskites

Published
2021
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47. Robust 2D semimetallic inclusions boost performances of III-V/Si heterostructures for water-splitting

Author

Chen, Lipin, Léger, Yoan, Loget, Gabriel, Piriyev, Mekan, Jadli, Imen, Tricot, Sylvain, Rohel, Tony, Bernard, Rozenn, Beck, Alexandre, Le Pouliquen, Julie, Turban, Pascal, Schieffer, Philippe, Levallois, Christophe, Fabre, Bruno, Pedesseau, Laurent, Even, Jacky, Bertru, Nicolas, Cornet, Charles, Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Institut de Physique de Rennes (IPR), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Centre National de la Recherche Scientifique (CNRS), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[PHYS]Physics [physics], [SPI.OPTI]Engineering Sciences [physics]/Optics / Photonic, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS, [SPI.MAT]Engineering Sciences [physics]/Materials
Abstract

National audience

Published
2021

48. Electronic properties of vacancy ordered double perovskites

Author

Cucco, Bruno, Bouder, Gaelle, Kepenekian, Mikaël, Even, Jacky, Pedesseau, Laurent, Katan, Claudine, and Volonakis, George

Abstract

Poster on Electronic properties of vacancy ordered double perovskites. This project has received funding from the European Union’s Horizon 2020 research and in- novation Programme under the grant agreement No 862656. The information and views set out in the abstracts and presentations are those of the authors and do not necessarily reflect the official opinion of the European Union. Neither the European Union institutions and bodies nor any person acting on their behalf may be held responsible for the use which may be made of the information contained herein.

Published
2021
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49. Epitaxial III–V/Si Vertical Heterostructures with Hybrid 2D‐Semimetal/Semiconductor Ambipolar and Photoactive Properties

Author

Chen, Lipin, primary, Léger, Yoan, additional, Loget, Gabriel, additional, Piriyev, Mekan, additional, Jadli, Imen, additional, Tricot, Sylvain, additional, Rohel, Tony, additional, Bernard, Rozenn, additional, Beck, Alexandre, additional, Le Pouliquen, Julie, additional, Turban, Pascal, additional, Schieffer, Philippe, additional, Levallois, Christophe, additional, Fabre, Bruno, additional, Pedesseau, Laurent, additional, Even, Jacky, additional, Bertru, Nicolas, additional, and Cornet, Charles, additional

Published
2021
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50. Optical and structural characterization of thin MoS2 layers on SiO2/Si substrates, towards the development of MoS2/Si heterojunction photovoltaics

Author

Zerbo, Bienlo, primary, Modreanu, Mircea, additional, Povey, Ian, additional, Letoublon, Antoine, additional, Rolland, Alain, additional, Pedesseau, Laurent, additional, Even, Jacky, additional, Lepine, Bruno, additional, Turban, Pascal, additional, Schieffer, Philippe, additional, Moreac, Alain, additional, and Durand, Olivier, additional

Published
2021
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