Ab initio study of electron mobility in V2O5 via polaron hopping

Abstract

We investigate the polaron transport in V2O5 using Density Functional Theory (DFT)+U. The Bond Distortion Method (BDM) is utilized to help stabilize an excess electron as a self-trapped polaron. The polaron hopping on a linearly interpolated pathway between two trapping sites is evaluated by Landau–Zener equations with parameters extracted using a model Hamiltonian and DFT ground state energies. The polaronic contribution of the electronic mobility is obtained from the Einstein relation and compared to experimental data. The influence of the Hubbard U correction used in DFT+U on both the polaron static and dynamic properties has also been studied.