Abstract
The geometry, electronic structures and conduction properties of V-doped anatase TiO 2 with O vacancy were investigated by using the plane-wave ultrasoft pseudopotential method based on the density functional theory(DFT). The calculated results show that the 3d state of V plays an important role in red-shift and the band gap will narrow after V doping in TiO 2 . Furthermore, it was also found that a certain concentration of O vacancy in V-doped TiO 2 shows better electronic conductivity due to the increase of electronic concentration in the band gap. Our theoretical results are in good agreement with the experiment results.
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