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.
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