10 results on '"Marc Barbry"'
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2. PySCF-NAO: An efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals.
- Author
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Peter Koval, Marc Barbry, and Daniel Sánchez-Portal
- Published
- 2019
- Full Text
- View/download PDF
3. Efficiency loss processes in hyperfluorescent OLEDs
- Author
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H. van Eersel, Marc Barbry, R Reinder Coehoorn, S. Gottardi, and Molecular Materials and Nanosystems
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010302 applied physics ,Materials science ,Physics and Astronomy (miscellaneous) ,business.industry ,Exciton ,Monte Carlo method ,02 engineering and technology ,021001 nanoscience & nanotechnology ,01 natural sciences ,Fluorescence ,0103 physical sciences ,OLED ,Optoelectronics ,Quantum efficiency ,Singlet state ,Kinetic Monte Carlo ,0210 nano-technology ,business ,Common emitter - Abstract
In hyperfluorescent OLEDs, fluorescence emitter molecules are sensitized by molecules utilizing thermally activated delayed fluorescence (TADF). In principle, obtaining an internal quantum efficiency (IQE) approaching 100% combined with a small IQE roll-off should be feasible. However, the actual device performance depends on the balance between the transfer of singlet and triplet excitons from the TADF emitters to the fluorescent molecules and on the role of excitonic loss processes. Here, we study these factors governing the IQE using kinetic Monte Carlo simulations, for prototypical OLEDs based on the green TADF emitter (2s,4r,6s)-2,4,5,6-tetrakis(3,6-dimethyl-9H-carbazol-9-yl)isophthalonitrile (4CzIPN-Me) and the yellow fluorescent emitter 2,8-di-tert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene. Making use of the experimental photophysical interaction rates, the simulated voltage versus current density characteristics and IQE roll-off agree well with experiment. The simulations show that the IQE can be enhanced by carefully avoiding the formation of charge-transfer excitons.
- Published
- 2019
4. Atomic-scale lightning rod effect in plasmonic picocavities: A classical view to a quantum effect
- Author
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Marc Barbry, Nerea Zabala, Daniel Sánchez-Portal, Yao Zhang, Javier Aizpurua, Mattin Urbieta, Peter Koval, Ministerio de Economía y Competitividad (España), Universidad del País Vasco, Department of Commerce (US), National Institute of Standards and Technology (US), Diputación Foral de Guipúzcoa, and Eusko Jaurlaritza
- Subjects
Electromagnetic field ,Physics ,Nanoplasmonics ,Electron density ,Field (physics) ,Picocavities ,General Engineering ,Effective mode volume ,General Physics and Astronomy ,02 engineering and technology ,Quantum Hall effect ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Atomic units ,0104 chemical sciences ,Computational physics ,Physics::Atomic and Molecular Clusters ,General Materials Science ,Density functional theory ,Ab initio calculations ,0210 nano-technology ,Electronic density ,Lightning rod effect - Abstract
Plasmonic gaps are known to produce nanoscale localization and enhancement of optical fields, providing small effective mode volumes of about a few hundred nm. Atomistic quantum calculations based on time-dependent density functional theory reveal the effect of subnanometric localization of electromagnetic fields due to the presence of atomic-scale features at the interfaces of plasmonic gaps. Using a classical model, we explain this as a nonresonant lightning rod effect at the atomic scale that produces an extra enhancement over that of the plasmonic background. The near-field distribution of atomic-scale hot spots around atomic features is robust against dynamical screening and spill-out effects and follows the potential landscape determined by the electron density around the atomic sites. A detailed comparison of the field distribution around atomic hot spots from full quantum atomistic calculations and from the local classical approach considering the geometrical profile of the atoms' electronic density validates the use of a classical framework to determine the effective mode volume in these extreme subnanometric optical cavities. This finding is of practical importance for the community of surface-enhanced molecular spectroscopy and quantum nanophotonics, as it provides an adequate description of the local electromagnetic fields around atomic-scale features with use of simplified classical methods., Financial support from Project No. FIS2016-80174-P and MAT2016-78293-C6-4-R of MINECO, grant of Consolidated Groups at UPV/EHU (IT-756-13) of the Basque Government, and project 70NANB15H32 from U.S. Department of Commerce, National Institute of Standards and Technology, is acknowledged. M.U. acknowledges support from the University of the Basque Country through a Ph.D. grant, as well as DIPC and CFM at the initial stages of this work. M.B. acknowledges support from the Departamento de Educacion of the Basque Government through a Ph.D. grant, as well as from Euskampus and the DIPC at the initial stages of this work. P.K. acknowledges financial support from the Fellows Gipuzkoa program of the Gipuzkoako Foru Aldundia through the FEDER funding scheme of the European Union, “Una manera de hacer Europa”.
- Published
- 2018
5. PySCF-NAO: an efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals
- Author
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Marc Barbry, Peter Koval, Daniel Sánchez-Portal, Ministerio de Economía y Competitividad (España), Diputación Foral de Gipuzkoa, European Commission, Eusko Jaurlaritza, Koval, P. [0000-0002-5461-2278], and Koval, P.
- Subjects
Physics ,General Physics and Astronomy ,Time-dependent density functional theory ,Linear response function ,Dominant product basis ,01 natural sciences ,PySCF ,010305 fluids & plasmas ,Hybrid functional ,Hardware and Architecture ,Iterative algorithm ,0103 physical sciences ,Density functional theory ,Numerical atomic orbitals ,Statistical physics ,Local-density approximation ,010306 general physics ,Basis set ,Electronic density - Abstract
We present an algorithm and its implementation to calculate the properties of electronic excitations in molecules and clusters from first principles, using time-dependent density functional theory (TDDFT). The algorithm assumes the use of some localized functions as a basis set to represent the spatial degrees of freedom. It relies on an iterative computation of the induced density according to the Dyson-like equation for the linear response function. The current implementation is built upon so-called numerical atomic orbitals. It is suitable for a wide variety of density functional theory (DFT) software. In this work, we demonstrate TDDFT calculations starting from preceding DFT runs with SIESTA, GPAW and PySCF packages, while a coupling with the other DFT packages such as Fireball and OpenMX is planned. The mentioned packages are capable of performing ab initio molecular dynamics simulations, and the speed of our TDDFT implementation makes feasible to perform a configuration average of the optical absorption spectra. Our code is written mostly in Python language allowing for a quick and compact implementation of most numerical methods and data-managing tasks with the help of NumPy/SciPy libraries and Python intrinsic constructs. Part of the code is written in C and Fortran to achieve a competitive speed in particular sections of the algorithm. Many parts of the current algorithm and implementation are useful in other ab initio methods for electronic excited states, such as Hedin¿s GW, Bethe¿Salpeter equation and DFT with hybrid functionals. Corresponding proof-of-principles implementations are already part of the code., PK and DSP acknowledge support from Spanish MINECO Grants MAT2016-78293-C6-4-R and RTC-2016-5681-7 (SIESTA-PRO). PKacknowledges financial support from the Fellows Gipuzkoa program of the Gipuzkoako Foru Aldundia through the FEDER fundings cheme of the European Union.MB acknowledges support from the Departemento de Educación of the Basque Government through aPhD grant, as well as from Euskampus and the DIPC at the initial stages of this work
- Published
- 2018
- Full Text
- View/download PDF
6. Argiaren lokalizazio azpinanometrikoa eta elektroien energia-galera metalezko nanopartikuletan: deskribapen klasikoa vs kuantikoa
- Author
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Yao Zhang, Marc Barbry, Mattin Urbieta Galarraga, Nerea Zabala Unzalu, Javier Aizpurua Iriazabal, Daniel Sanchez Portal, and Natalia Koval
- Published
- 2017
7. 52.3: Disentangling Excitonic Loss Mechanisms in TADF‐Type OLEDs Using Kinetic Monte Carlo Simulations
- Author
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Harm van Eersel, S. Gottardi, R Reinder Coehoorn, Marc Barbry, and Siebe van Mensfoort
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Materials science ,OLED ,Kinetic Monte Carlo ,Molecular physics - Published
- 2019
8. Publisher's Note: 'Efficiency loss processes in hyperfluorescent OLEDs: A kinetic Monte Carlo study' [Appl. Phys. Lett. 114, 073301 (2019)]
- Author
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S. Gottardi, H. van Eersel, Marc Barbry, and R Reinder Coehoorn
- Subjects
Physics ,Physics and Astronomy (miscellaneous) ,OLED ,Kinetic Monte Carlo ,Atomic physics - Published
- 2019
9. Plasmonic response of metallic nanojunctions driven by single atom motion: Quantum transport revealed in optics
- Author
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Marc Barbry, Javier Aizpurua, Peter Koval, Daniel Sánchez-Portal, Federico Marchesin, Eurorregión Aquitania Euskadi, Agence Nationale de la Recherche (France), Ministerio de Economía y Competitividad (España), Eusko Jaurlaritza, Diputación Foral de Guipúzcoa, European Commission, Department of Commerce (US), and National Institute of Standards and Technology (US)
- Subjects
Materials science ,Physics::Optics ,02 engineering and technology ,01 natural sciences ,Instability ,Metal ,Quantum transport ,Quantization (physics) ,Ab initio quantum chemistry methods ,0103 physical sciences ,Electrical and Electronic Engineering ,Optoelectronics ,010306 general physics ,Plasmon ,TDDFT calculations ,Optical response ,Condensed matter physics ,business.industry ,Conductance ,021001 nanoscience & nanotechnology ,Atomic and Molecular Physics, and Optics ,Electronic, Optical and Magnetic Materials ,Nanocontacts ,visual_art ,visual_art.visual_art_medium ,Plasmonics ,0210 nano-technology ,business ,Biotechnology - Abstract
The correlation between transport properties across subnanometric metallic gaps and the optical response of the system is a complex effect that is determined by the fine atomic-scale details of the junction structure. As experimental advances are progressively accessing transport and optical characterization of smaller nanojunctions, a clear connection between the structural, electronic, and optical properties in these nanocavities is needed. Using ab initio calculations, we present here a study of the simultaneous evolution of the structure and the optical response of a plasmonic junction as the particles forming the cavity, two Na380 clusters, approach and retract. Atomic reorganizations are responsible for a large hysteresis of the plasmonic response of the system, which shows a jump-to-contact instability during the approach process and the formation of an atom-sized neck across the junction during retraction. Our calculations demonstrate that, due to the quantization of the conductance in metal nanocontacts, atomic-scale reconfigurations play a crucial role in determining the optical response of the whole system. We observe abrupt changes in the intensities and spectral positions of the dominating plasmon resonances and find a one-to-one correspondence between these jumps and those of the quantized transport as the neck cross-section diminishes. These results reveal an important connection between transport and optics at the atomic scale, which is at the frontier of current optoelectronics and can drive new options in optical engineering of signals driven by the motion and manipulation of single atoms., We acknowledge financial support from Projects FIS2013-41184-P and MAT2013-46593-C6-2-P from MINECO. M.B., P.K., F.M., and D.S.P. also acknowledge support from the ANR-ORGAVOLT project and the Euroregion Aquitaine-Euskadi program. M.B. acknowledges support from the Departamento de Educacion of the Basque Government through a Ph.D. grant. P.K. acknowledges financial support from the Fellows Gipuzkoa program of the Gipuzkoako Foru Aldundia through the FEDER funding scheme of the European Union. J.A. also acknowledges support from Grant 70NANB15H321, “PLASMOQUANTUM”, from the US Department of Commerce (NIST).
- Published
- 2016
10. Atomistic near-field nanoplasmonics: Reaching atomic-scale resolution in nanooptics
- Author
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Ruben Esteban, Peter Koval, Javier Aizpurua, Federico Marchesin, Andrei G. Borisov, Daniel Sánchez-Portal, Marc Barbry, Diputación Foral de Guipúzcoa, Donostia International Physics Center, Eusko Jaurlaritza, Eurorregión Aquitania Euskadi, Agence Nationale de la Recherche (France), Ministerio de Economía y Competitividad (España), and European Commission
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Electromagnetic field ,Plasmonic nanoparticles ,Materials science ,DFT ab initio calculations ,Optical response ,Mechanical Engineering ,Physics::Optics ,Bioengineering ,Near and far field ,Nanotechnology ,General Chemistry ,Time-dependent density functional theory ,Condensed Matter Physics ,Atomic units ,Plasmonic nanoantennas ,Chemical physics ,TDDFT ,General Materials Science ,Density functional theory ,Quantum ,Plasmon ,Field enhancement - Abstract
Electromagnetic field localization in nanoantennas is one of the leitmotivs that drives the development of plasmonics. The near-fields in these plasmonic nanoantennas are commonly addressed theoretically within classical frameworks that neglect atomic-scale features. This approach is often appropriate since the irregularities produced at the atomic scale are typically hidden in far-field optical spectroscopies. However, a variety of physical and chemical processes rely on the fine distribution of the local fields at this ultraconfined scale. We use time-dependent density functional theory and perform atomistic quantum mechanical calculations of the optical response of plasmonic nanoparticles, and their dimers, characterized by the presence of crystallographic planes, facets, vertices, and steps. Using sodium clusters as an example, we show that the atomistic details of the nanoparticles morphologies determine the presence of subnanometric near-field hot spots that are further enhanced by the action of the underlying nanometric plasmonic fields. This situation is analogue to a self-similar nanoantenna cascade effect, scaled down to atomic dimensions, and it provides new insights into the limits of field enhancement and confinement, with important implications in the optical resolution of field-enhanced spectroscopies and microscopies., We acknowledge financial support from projects FIS2013-14481-P and MAT2013-46593-C6-2-P from MINECO. M.B., P.K., F.M., and D.S.P. also acknowledge support from the ANR-ORGAVOLT project and the Euroregion Aquitaine-Euskadi program. M.B. acknowledges support from the Departamento de Educacion of the Basque Government through a PhD grant, as well as from Euskampus and the DIPC at the initial stages of this work. R.E. and P.K. acknowledge financial support from the Fellows Gipuzkoa program of the Gipuzkoako Foru Aldundia through the FEDER funding scheme of the European Union, “Una manera de hacer Europa”.
- Published
- 2015
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