George Volonakis

74
Documents

Publications

Publications

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Flexible and efficient semiempirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures

Junke Jiang , Tammo van der Heide , Simon Thébaud , Carlos Raúl Lien-Medrano , Arnaud Fihey et al.
Physical Review Materials, 2025, 9 (2), pp.023803. ⟨10.1103/PhysRevMaterials.9.023803⟩
Article dans une revue hal-04963542 v1
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Design Principles for Narrow-Gap Hybrid Semiconductors: Insights from Viologen-Tin and Viologen-Lead Iodides

Robert P Reynolds , Jessica H Persaud , George Volonakis , Andrew J Torma , Patricia E Meza et al.
Journal of the American Chemical Society, 2025, 147 (28), pp.24573 - 24593. ⟨10.1021/jacs.5c05202⟩
Article dans une revue hal-05167303 v1
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A 2D Double Perovskite Based on the Chiral Cystaminium Cation Exhibiting Multiple Switches in Quadratic Nonlinear Optical Response

Maria Maniadi , Nicolas Mercier , Alexandre Abhervé , Denis Gindre , Elodie Tailleur et al.
Journal of the American Chemical Society, 2025, 147 (44), pp.40708-40718. ⟨10.1021/jacs.5c13444⟩
Article dans une revue hal-05346674 v1

Three-Dimensional to Layered Halide Perovskites: A Parameter-Free Hybrid Functional Method for Predicting Electronic Band Gaps

Ibrahim Buba Garba , Lorenzo Trombini , Claudine Katan , Jacky Even , Marios Zacharias et al.
ACS Materials Letters, 2025, 7 (5), pp.1922-1929. ⟨10.1021/acsmaterialslett.5c00158⟩
Article dans une revue hal-05049725 v1
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A Crystalline 2D Fullerene‐Based Metal Halide Semiconductor for Efficient and Stable Ideal‐bandgap Perovskite Solar Cells

Weicheng Shen , Ali Azmy , Guang Li , Anamika Mishra , Zois Syrgiannis et al.
Advanced Energy Materials, 2024, 14 (23), pp.2400582. ⟨10.1002/aenm.202400582⟩
Article dans une revue hal-04564542 v1
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Nonaqueous Synthesis of Low-Vacancy Chromium Hexacyanochromate

Maximilian Schart , Ramón Torres-Cavanillas , Samuel Wheeler , Kevin Hurlbutt , Pascal Manuel et al.
Inorganic Chemistry, 2024, 63 (48), pp.22856-22864. ⟨10.1021/acs.inorgchem.4c03856⟩
Article dans une revue hal-04832834 v1
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Polaronic Mass Enhancement and Polaronic Excitons in Metal Halide Perovskites

Michał Baranowski , Andrzej Nowok , Krzysztof Galkowski , Mateusz Dyksik , Alessandro Surrente et al.
ACS Energy Letters, 2024, 9 (6), pp.2696-2702. ⟨10.1021/acsenergylett.4c00905⟩
Article dans une revue hal-04596394 v1
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Perovskite‐Inspired Cs₂AgBi₂I₉: A Promising Photovoltaic Absorber for Diverse Indoor Environments

Mokurala Krishnaiah , Kuntal Singh , Sanchi Monga , Akash Tripathi , Sougata Karmakar et al.
Advanced Energy Materials, 2024, pp.2404547. ⟨10.1002/aenm.202404547⟩
Article dans une revue hal-04867384 v1
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Intrinsic Limits of Charge Carrier Mobilities in Layered Halide Perovskites

Bruno Cucco , Joshua Leveillee , Viet-Anh Ha , Jacky Even , Mikaël Kepenekian et al.
PRX Energy, 2024, 3 (2), pp.023012. ⟨10.1103/PRXEnergy.3.023012⟩
Article dans une revue hal-04629904 v1
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Fine Structure of Excitons in Vacancy-Ordered Halide Double Perovskites

Bruno Cucco , Claudine Katan , Jacky Even , Mikaël Kepenekian , George Volonakis
ACS Materials Letters, 2023, 5 (1), pp.52-59. ⟨10.1021/acsmaterialslett.2c01010⟩
Article dans une revue hal-03879741 v1
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Chemical Behavior and Local Structure of the Ruddlesden−Popper and Dion−Jacobson Alloyed Pb/Sn Bromide 2D Perovskites

Ping Fu , Michael Quintero , Eugenia Vasileiadou , Parth Raval , Claire Welton et al.
Journal of the American Chemical Society, 2023, 145 (29), pp.15997-16014. ⟨10.1021/jacs.3c03997⟩
Article dans une revue hal-04162510 v1
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Surface and Optical Properties of Phase-Pure Silver Iodobismuthate Nanocrystals

Anastasia Matuhina , G Krishnamurthy Grandhi , Ashanti Bergonzoni , Laurent Pedesseau , Roberto Grisorio et al.
Nanoscale, 2023, 15 (36), pp.14764-14773. ⟨10.1039/D3NR02742B⟩
Article dans une revue hal-04189718 v1
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Anharmonic lattice dynamics via the special displacement method

Marios Zacharias , George Volonakis , Feliciano Giustino , Jacky Even
Physical Review B, 2023, 108 (3), pp.035155. ⟨10.1103/PhysRevB.108.035155⟩
Article dans une revue hal-04186818 v1
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Novel 3D Cubic Topology in Hybrid Lead Halides with a Symmetric Aromatic Triammonium Exhibiting Water Stability

Eugenia Vasileiadou , Imra Tajuddin , Michael de Siena , Vladislav Klepov , Mikaël Kepenekian et al.
Chemistry of Materials, 2023, 35 (14), pp.5267-5280. ⟨10.1021/acs.chemmater.3c00164⟩
Article dans une revue hal-04172600 v1
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Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites

Marios Zacharias , George Volonakis , Feliciano Giustino , Jacky Even
npj Computational Materials, 2023, 9 (1), pp.153. ⟨10.1038/s41524-023-01089-2⟩
Article dans une revue hal-04186764 v2
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Origin of the High Specific Capacity in Sodium Manganese Hexacyanomanganate br

Kevin Hurlbutt , Feliciano Giustino , George Volonakis , Mauro Pasta
Chemistry of Materials, 2022, 34 (10), pp.4336-4343. ⟨10.1021/acs.chemmater.1c04167⟩
Article dans une revue hal-03715047 v1
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Short Aromatic Diammonium Ions Modulate Distortions in 2D Lead Bromide Perovskites for Tunable White-Light Emission

Ping Fu , Michael Quintero , Claire Welton , Xiaotong Li , Bruno Cucco et al.
Chemistry of Materials, 2022, 34 (21), pp.9685-9698. ⟨10.1021/acs.chemmater.2c02471⟩
Article dans une revue hal-03840368 v1
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Pb-free halide perovskites for solar cells, light-emitting diodes, and photocatalysts

Pingping Jiang , Debdipto Acharya , George Volonakis , Marios Zacharias , Mikaël Kepenekian et al.
APL Materials, 2022, 10 (6), pp.060902. ⟨10.1063/5.0095515⟩
Article dans une revue hal-03694654 v1
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Silver‐Bismuth Halide Double Salts for Lead‐free Photovoltaics: Insights From Symmetry‐Based Modeling

Bruno Cucco , Laurent Pedesseau , Claudine Katan , Jacky Even , Mikaël Kepenekian et al.
Solar RRL, 2022, 6 (12), pp.2200718. ⟨10.1002/solr.202200718⟩
Article dans une revue hal-03829376 v1
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Ordered Mixed-Spacer 2D Bromide Perovskites and the Dual Role of 1,2,4-Triazolium Cation

Xiaotong Li , Hao Dong , George Volonakis , Constantinos Stoumpos , Jacky Even et al.
Chemistry of Materials, 2022, 34 (14), pp.6541-6552. ⟨10.1021/acs.chemmater.2c01432⟩
Article dans une revue hal-03726767 v1
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Ruddlesden-Popper-Phase Hybrid Halide Perovskite/Small-Molecule Organic Blend Memory Transistors

Murali Gedda , Emre Yengel , Hendrik Faber , Fabian Paulus , Joshua A Kress et al.
Advanced Materials, 2021, 33 (7), pp.2003137. ⟨10.1002/adma.202003137⟩
Article dans une revue hal-03102201 v1
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Crystallographic, Optical, and Electronic Properties of the Cs2AgBi1-xInxBr6 Double Perovskite: Understanding the Fundamental Photovoltaic Efficiency Challenges

Laura Schade , Suhas Mahesh , George Volonakis , Marios Zacharias , Bernard Wenger et al.
ACS Energy Letters, 2021, 6 (3), pp.1073-1081. ⟨10.1021/acsenergylett.0c02524⟩
Article dans une revue hal-03217028 v1
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Quasiparticle Band Structure and Phonon-Induced Band Gap Renormalization of the Lead-Free Halide Double Perovskite Cs2InAgCl6

Viet-Anh Ha , George Volonakis , Hyungjun Lee , Marios Zacharias , Feliciano Giustino
Journal of Physical Chemistry C, 2021, 125 (39), pp.21689-21700. ⟨10.1021/acs.jpcc.1c06542⟩
Article dans une revue hal-03413902 v1
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Electronic Structure and Electron-Transport Properties of Three Metal Hexacyanoferrates

Kevin Hurlbutt , Feliciano Giustino , Mauro Pasta , George Volonakis
Chemistry of Materials, 2021, 33 (17), pp.7067-7074. ⟨10.1021/acs.chemmater.1c02183⟩
Article dans une revue hal-03414059 v1
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Phonon-Limited Mobility and Electron-Phonon Coupling in Lead-Free Halide Double Perovskites

Joshua Leveillee , George Volonakis , Feliciano Giustino
Journal of Physical Chemistry Letters, 2021, 12 (18), pp.4474-4482. ⟨10.1021/acs.jpclett.1c00841⟩
Article dans une revue hal-03247358 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.
Applied Physics Letters, 2021, 119 (18), pp.181903. ⟨10.1063/5.0070104⟩
Article dans une revue hal-03431219 v1
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Intrinsic quantum confinement in formamidinium lead triiodide perovskite

Adam D Wright , George Volonakis , Juliane Borchert , Christopher L Davies , Feliciano Giustino et al.
Nature Materials, 2020, 19 (11), pp.1201-1206. ⟨10.1038/s41563-020-0774-9⟩
Article dans une revue hal-02930358 v1

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

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

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

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

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

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

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
MATSUS Spring 2025 Conference, Mar 2025, Sevilla, Spain. ⟨10.29363/nanoge.matsusspring.2025.114⟩
Communication dans un congrès hal-05025073 v1

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.
MATSUS Spring 2024 Conference, Mar 2024, Barcelona, Spain. ⟨10.29363/nanoge.matsus.2024.144⟩
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
International Conference on Hybrid and Organic Photovoltaics, May 2024, Valence, Spain. ⟨10.29363/nanoge.hopv.2024.154⟩
Communication dans un congrès hal-04614263 v1

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

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

Extending tight-binding models from bulk to layered halide perovskites

Simon Thébaud , Junke Jiang , Baker Shalak , Bruno Cucco , Claudio Quarti et al.
MATSUS Spring 2024 Conference, Mar 2024, Barcelona, Spain. ⟨10.29363/nanoge.matsus.2024.084⟩
Communication dans un congrès hal-04505864 v1

Computational materials design for the next generation of energy perovskite-related materials.

George Volonakis
MATSUS Spring 2025 Conference, Mar 2025, Sevilla, Spain. ⟨10.29363/nanoge.matsusspring.2025.505⟩
Communication dans un congrès hal-05024664 v1

Local Disorder and Electron-Anharmonic Phonon Coupling in Metal Halide Perovskites

Marios Zacharias , Jacky Even , George Volonakis , Feliciano Giustino
MATSUS Spring 2024 Conference, Mar 2024, Barcelona, Spain. ⟨10.29363/nanoge.matsus.2024.055⟩
Communication dans un congrès hal-04505844 v1

Ab-Initio Computational Design of Halide Perovskites and Related Materials

George Volonakis
Emerging Light Emitting Materials 2024, Oct 2024, La Canea, Greece. ⟨10.29363/nanoge.emlem.2024.045⟩
Communication dans un congrès hal-04772660 v1

Polymorphism in Halide Perovskites: Bridging the Gap Between Theory and Experiment

Marios Zacharias , George Volonakis , Mikaël Kepenekian , Claudine Katan , Jacky Even
Emerging Light Emitting Materials 2024, Oct 2024, La Canea, Greece. ⟨10.29363/nanoge.emlem.2024.025⟩
Communication dans un congrès hal-04766867 v1

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

Anharmonic electron-phonon coupling in layered and bulk polymorphous perovskites

Marios Zacharias , Jacky Even , George Volonakis , Feliciano Giustino
International Conference on Emerging Light Emitting Materials 2023, Nov 2023, Peyia, Cyprus. ⟨10.29363/nanoge.emlem.2023.008⟩
Communication dans un congrès hal-04327528 v1

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

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

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

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

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

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

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

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

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

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

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.
Sustainable Metal-halide perovskites for photovoltaics, optoelectronics and photonics Conference (Sus-MHP), Dec 2022, Valencia, Spain. ⟨10.29363/nanoge.sus-mhp.2022.002⟩
Communication dans un congrès hal-03949767 v1

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

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

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

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

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

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.
nanoGe Fall Meeting 2021, Oct 2021, Online, France. ⟨10.29363/nanoge.nfm.2021.196⟩
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.
nanoGe Fall Meeting 2021, Oct 2021, Online, France. ⟨10.29363/nanoge.nfm.2021.070⟩
Communication dans un congrès hal-03500082 v1

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

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

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