Influence of the concentration of O vacancy on electronic structure and conduction properties of V-doped anatase TiO2

Chunmei Zhao; Guodong Liu; Qixin Wan; Lanli Chen; Zhihua Xiong

doi:10.1117/12.838200

24 November 2009 Influence of the concentration of O vacancy on electronic structure and conduction properties of V-doped anatase TiO₂

Chunmei Zhao, Guodong Liu, Qixin Wan, Lanli Chen, Zhihua Xiong

Author Affiliations +

Proceedings Volume 7509, 2009 International Conference on Optical Instruments and Technology: Optoelectronic Devices and Integration; 75090E (2009) https://doi.org/10.1117/12.838200
Event: International Conference on Optical Instrumentation and Technology, 2009, Shanghai, China

Abstract

The geometry, electronic structures and conduction properties of V-doped anatase TiO₂ 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 TiO₂. Furthermore, it was also found that a certain concentration of O vacancy in V-doped TiO₂ 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.

Citation Download Citation

Chunmei Zhao, Guodong Liu, Qixin Wan, Lanli Chen, and Zhihua Xiong "Influence of the concentration of O vacancy on electronic structure and conduction properties of V-doped anatase TiO₂", Proc. SPIE 7509, 2009 International Conference on Optical Instruments and Technology: Optoelectronic Devices and Integration, 75090E (24 November 2009); https://doi.org/10.1117/12.838200

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KEYWORDS

Titanium dioxide

Oxygen

Chemical species

Doping

Electrons

Absorption

Visible radiation

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