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Towards Accurate Predictions of Optoelectronic and Transport Properties of Metal Halide Perovskites: The Role of Intrinsic Disorder
Marios Zacharias
,
George Volonakis
,
Laurent Pedesseau
,
Claudine Katan
,
Feliciano Giustino
et al.
EMRS Spring 2025, May 2025, Strasbourg, France
Communication dans un congrès
hal-05219414
v1
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DFTB Parametrization for Iodide and Bromide Perovskites and Heterostructures
Junke Jiang
,
Tammo van der Heide
,
Simon Thébaud
,
Carlos Raúl Lien-Medrano
,
Arnaud Fihey
et al.
EMRS Spring 2025, May 2025, Strasbourg, France
Communication dans un congrès
hal-05219391
v1
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Vibrational structure and electron-phonon interactions in halide perovskite CsPbBr3
Simon Thébaud
,
Xu Zeli
,
Antoine Létoublon
,
Olivier Durand
,
Marios Zacharias
et al.
MRS Spring meeting 2025, Apr 2025, Seattle, United States
Communication dans un congrès
hal-05224005
v1
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Semi-Empirical DFTB Parameters for Bromide Perovskites: Electronic Structure Predictions in 3D, 2D, and Heterostructures
Junke Jiang
,
Tammo van der Heide
,
Simon Thébaud
,
Carlos Raúl Lien-Medrano
,
Arnaud Fihey
et al.
Journées Pérovskites Halogénées (JPH 2025), Mar 2025, ERQUY, France
Communication dans un congrès
hal-05166016
v1
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Semi-Empirical DFTB Parameters for Iodide and Bromide Perovskites: From 3D and 2D Materials to Heterostructures
Junke Jiang
,
Tammo van der Heide
,
Simon Thébaud
,
Carlos Raúl Lien-Medrano
,
Arnaud Fihey
et al.
EMRS Spring 2025, May 2025, Strasbourg, France
Communication dans un congrès
hal-05219381
v1
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High-Throughput Unied Framework for Local Disorder, Anharmonicity, and Electron-Phonon Coupling
Marios Zacharias
,
George Volonakis
,
Mikaël Kepenekian
,
Claudine Katan
,
Feliciano Giustino
et al.
EMRS Spring 2025, May 2025, Strasbourg, France
Communication dans un congrès
hal-05219411
v1
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Substitutional Engineering of Halide Double Salts: Material Design of Ag-In-I Ternary Compounds
Christos Tyrpenou
,
G Krishnamurthy Grandhi
,
Mikaël Kepenekian
,
Paola Vivo
,
George Volonakis
Communication dans un congrès
hal-05025073
v1
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Flexible and Efficient Semi-Empirical DFTB methods for Electronic Structure Prediction of 3D, 2D Perovskites and Heterostructures
Junke Jiang
,
Tammo van der Heide
,
Simon Thébaud
,
Carlos R Lien-Medrano
,
Marios Zacharias
et al.
Communication dans un congrès
hal-04505858
v1
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Materials design of halide perovskites and beyond: Opto-electronic properties, and charge carrier mobilities from first principles.
George Volonakis
Communication dans un congrès
hal-04614263
v1
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Intrinsic Limits of Charge Carrier Mobilities in Halide Perovskites—From 3D to Layered Materials
Mikaël Kepenekian
,
Bruno Cucco
,
Joshua Leveillee
,
Viet-Anh Ha
,
Jacky Even
et al.
MRS Fall 2024, Dec 2024, Boston, United States
Communication dans un congrès
hal-04972711
v1
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Intrinsic Limits of Charge Carrier Mobilities in Halide Perovskites: From 3D to Layered Materials
Bruno Cucco
,
Joshua Leveillee
,
Jacky Even
,
Mikaël Kepenekian
,
Feliciano Giustino
et al.
MRS spring 2024, Apr 2024, Seattle, United States
Communication dans un congrès
hal-04972708
v1
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Extending tight-binding models from bulk to layered halide perovskites
Simon Thébaud
,
Junke Jiang
,
Baker Shalak
,
Bruno Cucco
,
Claudio Quarti
et al.
Communication dans un congrès
hal-04505864
v1
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Computational materials design for the next generation of energy perovskite-related materials.
George Volonakis
Communication dans un congrès
hal-05024664
v1
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Local Disorder and Electron-Anharmonic Phonon Coupling in Metal Halide Perovskites
Marios Zacharias
,
Jacky Even
,
George Volonakis
,
Feliciano Giustino
Communication dans un congrès
hal-04505844
v1
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Ab-Initio Computational Design of Halide Perovskites and Related Materials
George Volonakis
Communication dans un congrès
hal-04772660
v1
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Polymorphism in Halide Perovskites: Bridging the Gap Between Theory and Experiment
Marios Zacharias
,
George Volonakis
,
Mikaël Kepenekian
,
Claudine Katan
,
Jacky Even
Communication dans un congrès
hal-04766867
v1
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Flexible and Efficient Semi-Empirical DFTB methods for Electronic Structure Prediction of 3D, 2D Perovskites and Heterostructures
Junke Jiang
,
Tammo van der Heide
,
Simon Thébaud
,
Carlos Lien-Medrano
,
Marios Zacharias
et al.
journées pérovskites halogénées JPH 2024, Apr 2024, Aix les Bains, France
Communication dans un congrès
hal-04972691
v1
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Anharmonic electron-phonon coupling in layered and bulk polymorphous perovskites
Marios Zacharias
,
Jacky Even
,
George Volonakis
,
Feliciano Giustino
Communication dans un congrès
hal-04327528
v1
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Effect of disorder and anharmonicity in the phonon dynamics and electronphononcoupling of halide perovskites
Marios Zacharias
,
George Volonakis
,
Feliciano Giustino
,
Jacky Even
EMRS Fall Meeting 2023, Sep 2023, Varsovie, Poland
Communication dans un congrès
hal-04227110
v1
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Halide perovskites beyond methylammonium lead iodide for more than optoelectronics
Bruno Cucco
,
Claudine Katan
,
George Volonakis
,
Jacky Even
,
Mikaël Kepenekian
Materials Research Society Spring Meeting 2023 (MRS 2023 Spring Meeting), Apr 2023, San Francisco, United States
Communication dans un congrès
hal-04131096
v1
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Photovoltaic and excitonic properties of novel perovskite-like materials.
George Volonakis
,
Bruno Cucco
,
Claudine Katan
,
Mikaël Kepenekian
,
Laurent Pedesseau
et al.
emrs spring meeting 2023, May 2023, strasbourg, France
Communication dans un congrès
hal-04190475
v1
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Interlayer Ordered Mixed-Spacer 2D Halide Perovskites
Xiaotong Li
,
Hao Dong
,
George Volonakis
,
Constantinos Stoumpos
,
Jacky Even
et al.
MRS Fall 2023, Nov 2023, Boston, United States
Communication dans un congrès
hal-04326531
v1
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Effect of anharmonicity and polymorphism on electron-phonon coupling in halide perovskites
Marios Zacharias
,
George Volonakis
,
Feliciano Giustino
,
Jacky Even
emrs spring meeting 2023, May 2023, strasbourg, France
Communication dans un congrès
hal-04190465
v1
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Symmetry-informed tight-binding modeling of disordered hybrid perovskites
Simon Thébaud
,
Claudio Quarti
,
George Volonakis
,
Mikaël Kepenekian
,
Laurent Pedesseau
et al.
American Physical Society March Meeting 2023 (APS March Meeting 2023), Mar 2023, Las Vegas, United States
Communication dans un congrès
hal-04126245
v1
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Structural and Optoelectronic Properties of 2D Multilayered Perovskites
Jacky Even
,
Mikaël Kepenekian
,
George Volonakis
,
Laurent Pedesseau
,
Simon Thébaud
et al.
MRS Fall 2023, Nov 2023, Boston, United States
Communication dans un congrès
hal-04326517
v1
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Tight-binding modelling of layered halide perovskites
Simon Thébaud
,
Bruno Cucco
,
Claudio Quarti
,
George Volonakis
,
Laurent Pedesseau
et al.
8è Journées Pérovskites Halogénées 2023 (JPH 2023), May 2023, Biarritz, France
Communication dans un congrès
hal-04126285
v1
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Influence of surface termination on the structural and electronic properties at the Pb-free perovskite/charge transport material interfaces
Pingping Jiang
,
Boubacar Traore
,
Mikaël Kepenekian
,
George Volonakis
,
Claudine Katan
et al.
International Conference on Emerging Light Emitting Materials (EMLEM 2022), Oct 2022, Limassol, Cyprus
Communication dans un congrès
hal-03949220
v1
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Excitonic Properties of Vacancy Ordered Halide Double Perovskites: From Wannier to Frenkel excitons
Bruno Cucco
,
Claudine Katan
,
Jacky Even
,
Mikaël Kepenekian
,
George Volonakis
12è Journées Nationales du PhotoVoltaïque (JNPV 2022), Nov 2022, dourdan, France
Communication dans un congrès
hal-03949749
v1
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Surfaces/interfaces in atomic-scale semiconductor devices: structural and electronic properties of Pb-free perovskites and charge transport materials.
Laurent Pedesseau
,
Pingping Jiang
,
Boubacar Traore
,
Mikaël Kepenekian
,
Claudine Katan
et al.
Communication dans un congrès
hal-03949767
v1
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From bulk, to surface and interface properties of unusual semiconductors at the atomic scale to promising devices
Laurent Pedesseau
,
Pingping Jiang
,
Boubacar Traore
,
Mikaël Kepenekian
,
Claudine Katan
et al.
NANOTEXNOLOGY 2022 / 15th International Symposium on Flexible Organic Electronics (ISFOE22), Jul 2022, Thessaloniki, Greece
Communication dans un congrès
hal-03790823
v1
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Unveiling surface and interface properties of Pb-free perovskites from atomic scale simulation for thin-film device applications
Laurent Pedesseau
,
Pingping Jiang
,
Boubacar Traore
,
Mikaël Kepenekian
,
Claudine Katan
et al.
16th International Conference on Nanostructured Materials (NANO 2022), Jun 2022, Sevilla, Spain
Communication dans un congrès
hal-03790792
v1
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Atomistic studies of surface and interface properties in lead-free halide perovskite semiconductor devices
Laurent Pedesseau
,
Pingping Jiang
,
Boubacar Traore
,
Mikaël Kepenekian
,
Claudine Katan
et al.
European Materials Research Society - Fall Meeting 2022 (E-MRS 2022 Fall Meeting), Sep 2022, Warsaw, Poland
Communication dans un congrès
hal-03788870
v1
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Recent results on metal halide perovskites and their interfaces*
Boubacar Traore
,
Claudio Quarti
,
Junke Jiang
,
Laurent Pedesseau
,
George Volonakis
et al.
APS March Meeting 2022, Mar 2022, Chicago, United States
Communication dans un congrès
hal-03609687
v1
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Tuning the properties of multilayered perovskites and their interfaces for optoelectronic applications
Jacky Even
,
Boubacar Traore
,
Claudio Quarti
,
Junke Jiang
,
Laurent Pedesseau
et al.
OPTIQUE Nice 2022, Jul 2022, Nice, France
Communication dans un congrès
hal-03858234
v1
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Rudorfittes for solar-cell applications: Insights on their structures, electronic and optical properties from rst-principles
Bruno Cucco
,
Laurent Pedesseau
,
Jacky Even
,
Mikael Kepenekian
,
George Volonakis
European Materials Research Society - Spring Meeting 2021 (E-MRS 2021 Spring Meeting), May 2021, Strasbourg, France
Communication dans un congrès
hal-03254267
v1
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Electronic Structure and Stability of Cs2TiX6 and Cs2ZrX6 (X = Br, I) Vacancy Ordered Double Perovskites
Bruno Cucco
,
Gaëlle Bouder
,
Laurent Pedesseau
,
Claudine Katan
,
Jacky Even
et al.
Communication dans un congrès
hal-03500075
v1
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Influence of surface termination on electronic configurations at FASnI3/C60 interfaces
Pingping Jiang
,
Boubacar Traore
,
Mikaël Kepenekian
,
George Volonakis
,
Claudine Katan
et al.
Communication dans un congrès
hal-03500082
v1
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Towards lead-free perovskite device architectures: interface simulations of tin-based heterostructures
Laurent Pedesseau
,
Pingping Jiang
,
Boubacar Traoré
,
Mikael Kepenekian
,
George Volonakis
et al.
Materials Research Society Fall Meeting 2021 (MRS 2021 Fall Meeting), Dec 2021, Boston, United States
Communication dans un congrès
hal-03469859
v1
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Physics of 2D perovskites
Jacky Even
,
Jean-Christophe Blancon
,
Siraj Sidhik
,
Wenbin Li
,
Hao Zhang
et al.
Workshop on Semiconductors, perovskites and 2D materials, Dec 2021, Paris, France
Communication dans un congrès
hal-03500052
v1
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Interplay between structural and electronic properties at Pb-free perovskite/electron transport material interfaces
Pingping Jiang
,
Boubacar Traoré
,
Mikael Kepenekian
,
George Volonakis
,
Claudine Katan
et al.
11è Journées Nationales du PhotoVoltaïque (JNPV 2021), Nov 2021, Dourdan, France
Communication dans un congrès
hal-03500333
v1
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