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George Volonakis
A bit about me

Over the past years, I have been forcing computers to explore the properties of new (and not so new) materials for energy related applications.

I am currently a Junior Professor (HDR) at the Université de Rennes in France, working at the Institut des Sciences Chimiques de Rennes. I am also an editor for Materials Science & Engineering: R.

  • Office: 212, Second floor, Bât. 10B, Campus de Beaulieu
  • Email: yorgos.volonakis (at) univ-rennes.fr
  • Phone: +33 (0)2 23 23 30 56
  • ORCID: 0000-0003-3047-2298
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Solar RRL Paper

New paper fresh out of press!

Congratulations to Christos for his recent paper! Read more at Solar RRL! Link

SURFIN Project

Research project: SURFIN

The ANR funded JCJC project SURFIN to explore surfaces and interfaces of new materials has been successful.

Research Interests

My research interests are within the broad and rapidly growing field of computational materials science. In particular, my work is application of numerical methods that are based on the solution of the quantum-mechanical equations (i.e. from first-principles or ab initio calculations) to explore materials for the next-generation energy applications.

These findings aim to the accurate and predictive description of the most critical structural, electronic and optical properties of a variety of energy materials; the exploration of surface and interface phenomena that can be key parameters for their application in opto-electronic devices, and finally the design of new materials using state-of-the-art computational approaches.

Publications

2026

Vacancy-Ordered Quadruple Halide Perovskites: All-Inorganic Noble-Metal Semiconductors with Infrared Absorption

AM Barakat, RM Giappa, GG Gkikas, EG Manidakis, G Volonakis, MG Kim, CC Stoumpos

Chem. Mater. 2026, XXXX, XXX, XXX-XXX

Exciton diffusion beyond 2 μm enabled by maximum symmetry in two-dimensional perovskites

J Hou, J Fletcher, SJ Hall, H Zhang, M Zacharias, G Volonakis, C Welton, ...

Nature Synthesis, 1-15

A 2D Double Perovskite Based on the Chiral Cystaminium Cation Exhibiting Multiple Switches in Quadratic Nonlinear Optical Response

M Maniadi, N Mercier, A Abhervé, D Gindre, E Tailleur, S Pillet, V Dupray, C Tyrpenou, G Volonakis

J. Am. Chem. Soc. 147, 44, 40708–40718

Energy level alignment of vacancy-ordered halide double perovskites

IB Garba, G Volonakis

arXiv preprint arXiv:2603.29066

Electron-phonon couplings in polymorphous crystals

M Zacharias, G Volonakis, L Pedesseau, C Katan, F Giustino, J Even

Physical Review B 113 (8), L081104

Roadmap for electronic structure, anharmonicity, and electron-phonon calculations in locally disordered inorganic and hybrid halide perovskites

M Zacharias, G Volonakis, L Pedesseau, C Katan, F Giustino, J Even

Physical Review B 113 (8), 085118

Computational Screening and Discovery of Silver–Indium Halide Double Salts

C Tyrpenou, GK Grandhi, P Vivo, M Kepenekian, G Volonakis

Solar RRL 10 (1), e202500941

2025

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

I B Garba, L Trombini, C Katan, J Even, M Zacharias, M Kepenekian, G Volonakis

ACS Materials Letters 2025, 7, 5, 1922–1929

Design Principles for Narrow-Gap Hybrid Semiconductors: Insights from Viologen-Tin and Viologen-Lead Iodides

R P Reynolds, J H Persaud, G Volonakis, A J Torma, P E Meza, Z E Kelly, C C Stoumpos, V P Dravid, C Katan, A D Mohite, M G Kanatzidis

J. Am. Chem. Soc. 2025, 147, 28, 24573–24593

Perovskite-Inspired Cs₂AgBi₂I₉: A Promising Photovoltaic Absorber for Diverse Indoor Environments

M Krishnaiah, K Singh, S Monga, A Tripathi, S Karmakar, R Kumar, C Tyrpenou, G Volonakis, D Manna, P Mäkinen, K V Adarsh, S Bhattacharya, G K Grandhi, K D M Rao, P Vivo

Adv. Energy Mater. 15, 2404547

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

J Jiang, T van der Heide, S Thébaud, C R Lien-Medrano, A Fihey, L Pedesseau, C Quarti, M Zacharias, G Volonakis, M Kepenekian, B Aradi, M A Sentef, J Even, C Katan

Phys. Rev. Materials 9, 023803

2024

Nonaqueous Synthesis of Low-Vacancy Chromium Hexacyanochromate

M Schart, R Torres-Cavanillas, S Wheeler, K Hurlbutt, P Manuel, D Khalyavin, R Zhang, D Vincent, X Rocquefelte, G Volonakis, A Goodwin, L Bogani, M Pasta

Inorg. Chem. 63, 48, 22856–22864

Intrinsic Limits of Charge Carrier Mobilities in Layered Halide Perovskites

B Cucco, J Leveillee, VA Ha, J Even, M Kepenekian, F Giustino, G Volonakis

PRX Energy 3 (2), 023012

Polaronic Mass Enhancement and Polaronic Excitons in Metal Halide Perovskites

M Baranowski, A Nowok, K Galkowski, M Dyksik, A Surrente, D Maude, M Zacharias, G Volonakis, S D Stranks, J Even, M Maczka, R Nicholas, P Plochocka

ACS Energy Letters 9, 2696-2702

A Crystalline 2D Fullerene‐Based Metal Halide Semiconductor for Efficient and Stable Ideal‐bandgap Perovskite Solar Cells

W Shen, A Azmy, G Li, A Mishra, Z Syrgiannis, W Zheng, G Volonakis, M Kepenekian, J Even, L Wojtas, C Wang, L Huang, W Chen, S Zhou, J Zhou, G Zeng, D Pu, H Guan, G Fang, W Ke, I Spanopoulos

Advanced Energy Materials, 2400582

2023

Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites

M Zacharias, G Volonakis, F Giustino, J Even

npj Computational Materials 9, 153 (2023)

Anharmonic lattice dynamics via the special displacement method

M Zacharias, G Volonakis, F Giustino, J Even

Physical Review B 108 (3), 035155

Surface and Optical Properties of Phase-Pure Silver Iodobismuthate Nanocrystals

A Matuhina, GK Grandhi, A Bergonzoni, L Pedesseau, R Grisorio, S Annurakshita, H Ali-Loytty, R Varghese, K Lahtonen, G Volonakis, V Pecunia, G Bautista, J Even, P Vivo

Nanoscale 15, 14764-14773

Chemical Behavior and Local Structure of the Ruddlesden–Popper and Dion–Jacobson Alloyed Pb/Sn Bromide 2D Perovskites

P Fu, MA Quintero, ES Vasileiadou, P Raval, C Welton, M Kepenekian, G Volonakis, J Even, Y Liu, C Malliakas, Y Yang, C Laing, VP Dravid, GNM Reddy, C Li, EH Sargent, MG Kanatzidis

J. Am. Chem. Soc. 145 (29), 15997–16014

Novel 3D Cubic Topology in Hybrid Lead Halides with a Symmetric Aromatic Triammonium Exhibiting Water Stability

ES Vasileiadou, IS Tajuddin, MC De Siena, VV Klepov, M Kepenekian, G Volonakis, J Even, L Wojtas, I Spanopoulos, X Zhou, AK Iyer, JL Fenton, WR Dichtel, MG Kanatzidis

Chemistry of Materials 35 (14), 5267–5280

Fine Structure of Excitons in Vacancy-Ordered Halide Double Perovskites

B Cucco, C Katan, J Even, M Kepenekian, G Volonakis

ACS Materials Letters 5 (1), 52-59

2022

Silver–Bismuth Halide Double Salts for Lead‐Free Photovoltaics: Insights from Symmetry‐Based Modeling

B Cucco, L Pedesseau, C Katan, J Even, M Kepenekian, G Volonakis

Solar RRL, 2200718

Short Aromatic Diammonium Ions Modulate Distortions in 2D Lead Bromide Perovskites for Tunable White-Light Emission

P Fu, MA Quintero, C Welton, X Li, B Cucco, MC De Siena, J Even, George Volonakis, Mikaël Kepenekian, Runze Liu, Craig C Laing, Vladislav Klepov, Yukun Liu, Vinayak P Dravid, GN Manjunatha Reddy, Can Li, Mercouri G Kanatzidis

Chemistry of Materials 34 (21), 9685-9698

Ordered Mixed-Spacer 2D Bromide Perovskites and the Dual Role of 1, 2, 4-Triazolium Cation

X Li, H Dong, G Volonakis, CC Stoumpos, J Even, C Katan, P Guo, Mercouri G Kanatzidis

Chemistry of Materials 34 (14), 6541-6552

Pb-free halide perovskites for solar cells, light-emitting diodes, and photocatalysts

P Jiang, D Acharya, G Volonakis, M Zacharias, M Kepenekian, C Katan, J Even

APL Materials 10 (6), 060902

Origin of the high specific capacity in sodium manganese hexacyanomanganate

K Hurlbutt, F Giustino, G Volonakis, M Pasta

Chemistry of Materials 34 (10), 4336-4343

2021

Electronic structure and stability of Cs2TiX6 and Cs2ZrX6 (X = Br, I) vacancy ordered double perovskites

B Cucco, G Bouder, L Pedesseau, C Katan, J Even, M Kepenekian

Applied Physics Letters 119 (18), 181903

Quasiparticle Band Structure and Phonon-Induced Band Gap Renormalization of the Lead-Free Halide Double Perovskite Cs2InAgCl6

VA Ha, G Volonakis, H Lee, M Zacharias, F Giustino

The Journal of Physical Chemistry C 125 (39), 21689-21700

Electronic structure and electron-transport properties of three metal hexacyanoferrates

K Hurlbutt, F Giustino, M Pasta, G Volonakis

Chemistry of Materials 33 (17), 7067-7074

Phonon-limited mobility and electron–phonon coupling in lead-free halide double perovskites

J Leveillee, G Volonakis, F Giustino

The Journal of Physical Chemistry Letters 12 (18), 4474-4482

Crystallographic, Optical, and Electronic Properties of the Cs2AgBi1–xInxBr6 Double Perovskite: Understanding the Fundamental Photovoltaic Efficiency

L Schade, S Mahesh, G Volonakis, M Zacharias, B Wenger, F Schmidt, Sameer Vajjala Kesava, Dharmalingam Prabhakaran, Mojtaba Abdi-Jalebi, Markus Lenz, Feliciano Giustino, Giulia Longo, Paolo G Radaelli, Henry J Snaith

ACS Energy Letters 6 (3), 1073-1081

Ruddlesden–Popper‐Phase Hybrid Halide Perovskite/Small‐Molecule Organic Blend Memory Transistors

M Gedda, E Yengel, H Faber, F Paulus, JA Kreß, MC Tang, S Zhang, Christina A Hacker, Prashant Kumar, Dipti R Naphade, Yana Vaynzof, George Volonakis, Feliciano Giustino, Thomas D Anthopoulos

Advanced Materials 33 (7), 2003137
A complete list of publications can be found on Google Scholar, or the detailed CV.
Opportunities

Open Positions

A post-doctoral research position is now open. More info here.

Even if there are no open positions listed here, we are always looking for motivated candidates. Do not hesitate to contact me by email for positions and opportunities!

Get in Touch

Contact Information

Postal Address

Institut des Sciences Chimiques de Rennes, Campus de Beaulieu, Bât. 10B, Equipe CTI, Case 1009, 35042, Rennes, France

Phone

+33 (0)2 23 23 56 82

Email

yorgos.volonakis (at) univ-rennes.fr

Websites

University: UR
Institute: ISCR
Team: CTI