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

International audienceThe 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 phas