The geometry, electronic structures and conduction properties of V-doped anatase TiO2 with O vacancy were investigated by using the plane-wave ultra-soft pseudopotential method based upon density functional theory. The calculated results showed that the 3d state of V played an important role in red-shift and the band gap narrowed after V doping in TiO2. Furthermore, it was also found that a certain concentration of O vacancy in V-doped TiO2 gave a better electronic conductivity due to the increase of electronic concentration in the band gap. The present theoretical results were in good agreement with the experiment results.

Influence of the Concentration of O Vacancy on Electronic Structure and Conduction Properties of V-Doped Anatase TiO2. Zhao, C., Liu, G., Wan, Q., Chen, L., Xiong, Z.: Proceedings of SPIE, 2009, 7509, 75090E