Study on the effect of high V doping on the conductivity of anatase TiO2

Abstract

Based on density functional theory (DFT) and local density approximation (LDA), the band structure and the density of states of all models of pure and V-doped anatase TiO2systems were calculated using plane-wave ultra-soft pseudo potential method after geometry optimization. The calculation results show that, with the increase of the doping concentration of V in anatase TiO2, the free electron concentration and electron effective mass increase; the electronic mobility and electronic conductivity decrease, which is consistent with the change trend of the experimental results.