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201. H2020 European FET-Open project DROP-IT

Author

Laurent PEDESSEAU, Mickaël Kepenekian, Claudine Katan, and Jacky EVEN

Subjects
7. Clean energy
Abstract

DROP-IT proposes the development of novel lead-free and stable perovskites (LFPs). Specifically, crystalline structures beyond conventional ABX3 compounds, double-perovskites and rudorffites, will be computationally screened and chemically synthesized with superior properties. DROP-IT will develop highly pioneering lead free perovskites (in bulk and nanoscale) by low-cost, high throughput, sustainable, large-scale fabrication techniques on flexible substrates to revolutionize future power, lighting and communication systems. DROP-IT technology will be based on: (1) Theoretical screening of different LFP compound families and chemical synthesis of most suitable ones in the form of nanocrystals and polycrystalline thin films, (2) Formulation of specific and suitable inks of these materials for (3) Inkjet printing of thin films on flexible substrates and (4) Development of stable optoelectronic and photonic devices as proofs-of-concept.

202. Critical Role of Interface and Crystallinity on the Performance and Photostability of Perovskite Solar Cell on Nickel Oxide

Author

Pulickel M. Ajayan, Jared Crochet, Mikael Kepenekian, Boubacar Traore, Costas C. Stoumpos, Olivier Durand, Wanyi Nie, Mercouri G. Kanatzidis, Jacky Even, Aditya D. Mohite, Jean-Christophe Blancon, Claudine Katan, Hsinhan Tsai, Sergei Tretiak, Fangze Liu, Los Alamos National Laboratory (LANL), Rice University [Houston], Northwestern University [Evanston], 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), 08SPCE973, U.S. Department of Energy, Horizon 2020, ANR-15-CE05-0018,TRANSHYPERO,Vers une compréhension des propriétés de transport électronique des cellules solaires basées sur les pérovskites hybrides(2015), European Project: 687008,H2020,H2020-FETOPEN-2014-2015-RIA,GOTSolar(2016), 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
Materials science, Perovskite solar cell, 02 engineering and technology, 010402 general chemistry, photostability, 7. Clean energy, 01 natural sciences, perovskite solar cells, Crystallinity, Tetragonal crystal system, [CHIM]Chemical Sciences, General Materials Science, Thin film, crystallinity, Perovskite (structure), LiNiO, [PHYS]Physics [physics], Open-circuit voltage, business.industry, Mechanical Engineering, Nickel oxide, Non-blocking I/O, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Mechanics of Materials, Optoelectronics, 0210 nano-technology, business
Abstract

International audience; Hybrid perovskites are on a trajectory toward realizing the most efficient single-junction, solution-processed photovoltaic devices. However, a critical issue is the limited understanding of the correlation between the degree of crystallinity and the emergent perovskite/hole (or electron) transport layer on device performance and photostability. Here, the controlled growth of hybrid perovskites on nickel oxide (NiO) is shown, resulting in the formation of thin films with enhanced crystallinity with characteristic peak width and splitting reminiscent of the tetragonal phase in single crystals. Photophysical and interface sensitive measurements reveal a reduced trap density at the perovskite/NiO interface in comparison with perovskites grown on poly(3,4-ethylene dioxy thiophene) polystyrene sulfonate. Photovoltaic cells exhibit a high open circuit voltage (1.12 V), indicating a near-ideal energy band alignment. Moreover, photostability of photovoltaic devices up to 10-Suns is observed, which is a direct result of the superior crystallinity of perovskite thin films on NiO. These results elucidate the critical role of the quality of the perovskite/hole transport layer interface in rendering high-performance and photostable optoelectronic devices.

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203. High-phase purity two-dimensional perovskites with 17.3% efficiency enabled by interface engineering of hole transport layer

Author

Xinjue Zhong, Ayush Agrawal, Ioannis Spanopoulos, Siraj Sidhik, Claudine Katan, Antoine Kahn, Boubacar Traore, Anamika Mishra, Amanda B. Marciel, Mercouri G. Kanatzidis, Wenbin Li, Jacky Even, Yafei Wang, Aditya D. Mohite, Jean-Christophe Blancon, Mohammad H. K. Samani, Ido Hadar, Hao Zhang, Rice University [Houston], Princeton University, Northwestern University [Evanston], 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), J.E. acknowledges the financial support from the Institut Universitaire de France, European Project: PeroCUBE, 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
Materials science, General Physics and Astronomy, Ruddlesden-Popper, nickel oxide, 02 engineering and technology, 2D perovskites, 010402 general chemistry, photostability, 01 natural sciences, law.invention, Crystallinity, law, General Materials Science, Diode, Perovskite (structure), business.industry, Nickel oxide, Photoresistor, Doping, General Engineering, phase purity, General Chemistry, 021001 nanoscience & nanotechnology, Suns in alchemy, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, General Energy, Optoelectronics, 0210 nano-technology, business, lithium doping, Voltage
Abstract

International audience; State-of-the-art p-i-n-based 3D perovskite solar cells (PSCs) use nickel oxide (NiOX) as an efficient hole transport layer (HTL), achieving efficiencies >22%. However, translating this to phase-pure 2D perovskites has been unsuccessful. Here, we report 2D phase-pure Ruddlesden-Popper BA2MA3Pb4I13 perovskites with 17.3% efficiency enabled by doping the NiOX with Li. Our results show that progressively increasing the doping concentration transforms the photoresistor behavior to a typical diode curve, with an increase in the average efficiency from 2.53% to 16.03% with a high open-circuit voltage of 1.22 V. Analysis reveals that Li doping of NiOX significantly improves the morphology, crystallinity, and orientation of 2D perovskite films and also affords a superior band alignment, facilitating efficient charge extraction. Finally, we demonstrate that 2D PSCs with Li-doped NiOX exhibit excellent photostability, with T99 = 400 h at 1 sun and T90 of 100 h at 5 suns measured at relative humidity of 60% ± 5% without the need for external thermal management.

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204. Exciton Ground State Fine Structure and Excited States Landscape in Layered Halide Perovskites from Combined BSE Simulations and Symmetry Analysis

Author

Claudio Quarti, Giacomo Giorgi, Claudine Katan, Jacky Even, Maurizia Palummo, 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), Université de Mons (UMons), Università degli Studi di Perugia = University of Perugia (UNIPG), 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), Università degli Studi di Roma Tor Vergata [Roma], J.E. acknowledges the financial support from the Institut Universitaire de France. The work at ISCR and Institut FOTON was performed with funding from the European Union's Horizon 2020 program, through a FET Open research and innovation action under the grant agreement No 899141 (PoLLoC). At ISCR the work was also supported by the Agence Nationale pour la Recherche (MORELESS project). M.P. acknowledges INFN and Tor Vergata University through the TIME2QUEST and TESLA projects,respectively. G.G. thanks the Department of Civil & Environmental Engineering of the University of Perugia for allocated computing time within the project 'Dipartimenti di Eccellenza 201-82022'. The work at the University of Mons was performed within the frame of the M-ERA.NET project PHANTASTIC (R.8003.22), supported by the FNRS., ANR-18-CE05-0026,MORELESS,Cellules solaires perovskite plus stables et à teneur réduite en plomb.(2018), and European Project: 899141,PoLLoC

Subjects
Condensed Matter - Materials Science, 2D systems, ab initio, excitons, fine-structure, halide perovskites, many-body method, spectroscopy, Settore FIS/03, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Atomic and Molecular Physics, and Optics, Electronic, Optical and Magnetic Materials, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Abstract

Layered halide perovskites are solution-processed natural heterostructures where quantum and dielectric confinement effects down to the nanoscale strongly influence the optical properties, leading to stabilization of bound excitons. Achieving a detailed understanding of the exciton properties is crucial to boost the exploitation of these materials in energy conversion and light emission applications, with current on-going debate related to the energy order of the four components of the most stable exciton. To provide theoretical feedback and solve among contrasting literature reports, we perform here ab-initio solution of the Bethe Salpeter Equation (BSE), with detailed interpretation of the spectroscopic observables based on symmetry-analysis. We confirm the Edark < Ein plane < Eout-of-plane fine-structure assignment, as from recent magneto-absorption experiments. We further suggest that polar distortions may lead to stabilization of the in-plane component and ultimately end-up in a bright lowest exciton component. Also, we discuss the exciton landscape over a broad energy range and clarify the exciton spin-character, when large spin-orbit coupling is in play, to rationalize the potential of halide perovskites as triplet sensitizers in combination with organic dyes. In addition to contributing to the current understanding of the exciton properties of layered halide perovskites, the work further evidence the in-depth knowledge gained by combining advanced ab-initio simulations and group theory., main text: 32 pages, 4 figures and 1 table; supporting information: 14 pages, 9 figures, 4 tables

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207. Correlation between Second Ionization Potential and Nonlinear Optical Properties of Bivalent Transition-Metal Complexes: A Quantum Chemical Study

Author

Douniazed Hannachi, Henry Chermette, Meriem Zaidi, Universite Ferhat Abbas Setif, Lab Electrochim Ingn Mol & Catalyse Redox LEIMCR, Université Ferhat-Abbas Sétif 1 [Sétif] (UFAS1), Chemometrics and Theoretical Chemistry - Chimiométrie et chimie théorique, Institut des Sciences Analytiques (ISA), Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), and The authors gratefully acknowledge the GENCI/CINES for HPC resources/computer time (Project cpt2130) and the PSMN of the ENS-Lyon for computing resources. H.C. also thanks warmly Claudine Katan for fruitful comments on the first draft of this work.

Subjects
Quantum chemical, COORDINATION, 010405 organic chemistry, Chemistry, Bivalent (engine), THIOETHER, New materials, NI(II), HYPERPOLARIZABILITIES, 010402 general chemistry, 01 natural sciences, 7. Clean energy, 0104 chemical sciences, ATOMS, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Inorganic Chemistry, Nonlinear optical, Transition metal, Chemical physics, [CHIM]Chemical Sciences, CRYSTAL-STRUCTURE, LIGANDS, Physical and Theoretical Chemistry, Ionization energy, ComputingMilieux_MISCELLANEOUS
Abstract

Discovering new materials with excellent nonlinear optical responses has recently become a very interesting research topic in the different domains of materials science. Currently, density functional theory (DFT) has been shown to be a powerful tool in the explanation and prediction of the performance of novel nonlinear optical (NLO) materials. Quantum chemical calculations using DFT/TD-DFT with the B3LYP exchange-correlation functional are reported to study the NLO properties of 26 bivalent transition-metal (TM) complexed by six acyclic hexadentate ligands providing pyridyl/pyrazine-amide-thioether/ether coordination and differing by the nature of the methylene dichalcogenate spacer between the rings. However, the geometry parameters and the theoretically predicted UV-vis absorption spectra of the optimized compounds M(II)L

Published
2021
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