Density Functional Theory Study of Li3VO4-δ

Abstract

The large intrinsic band gap of Li3VO4 hinders its potential application as anode material for lithium ion batteries. Here, we perform first-principles calculations to investigate structural relaxation, formation energy, surface energy and electronic structure. The O vacancy in the Li3VO4-(110) surface can enhance charge transfer and to improve the electron conductivity. This work indicates that Li3VO4-δ would be a potential anode material for batteries due to greater electron conductivity than the pristine Li3VO4.