A Computational and Spectroscopic Study of the Electronic Structure of V 2 O 5 -Based Cathode Materials

Evgenii Roginskii , Mikhail Smirnov , Konstantin Smirnov (1) , Rita Baddour-Hadjean (2) , Jean Pierre Pereira-Ramos (2) , Alexander Smirnov , Valery Yu. Davydov

1 LASIRE - Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516
2 ICMPE - Institut de Chimie et des Matériaux Paris-Est

The electronic structure of α-V 2 O 5 , γ-V 2 O 5 and γ-MeV 2 O 5 (Me = Li, Na) bronzes is studied by quantum-chemical calculations completed by spectroscopic experiments. The calculations are performed using G 0 W 0 method with DFT+U self-consistent wavefunction as an initial approximation. The electronic band gap E g = 2.89 eV calculated for α-V 2 O 5 is found to be in a fair agreement with available experimental data. The strategy was then applied to studying the electronic structure of the γ-V 2 O 5 phase

Domaines: Chimie

Evgenii Roginskii, Mikhail Smirnov, Konstantin Smirnov, Rita Baddour-Hadjean, Jean Pierre Pereira-Ramos, et al.. A Computational and Spectroscopic Study of the Electronic Structure of V 2 O 5 -Based Cathode Materials. Journal of Physical Chemistry C, 2021, ⟨10.1021/acs.jpcc.0c11285⟩. ⟨hal-03163013⟩