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Effects of the concentration of heavily oxygen vacancy of rutile TiO2 on electric conductivity performance from first principles study

Hou Qing-Yu Wu Yun Ge Ri Zhao Chun-Wang

Effects of the concentration of heavily oxygen vacancy of rutile TiO2 on electric conductivity performance from first principles study

Hou Qing-Yu, Wu Yun Ge Ri, Zhao Chun-Wang
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  • Received Date:  15 October 2012
  • Accepted Date:  10 May 2013
  • Published Online:  20 August 2013

Effects of the concentration of heavily oxygen vacancy of rutile TiO2 on electric conductivity performance from first principles study

  • 1. College of Sciences, Inner Mongolia University of Technology, Hohhot 010051, China;
  • 2. Chemical Engineering Department, Inner Mongolia Vocational College of Chemistry Engineering, Hohhot 010071, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 51261017), the Ministry of Education Spring Sunshine Plan of the Ministry of Education, China, and the Science Research Project of Inner Mongolia Autonomous Region, China (Grant No. NJZZ13099).

Abstract: The band structures and the total densities of states of pure and the different concentrations of heavily oxygen vacancy of rutile TiO2-x (x=0, 0.125, 0.25) supercell are studied by using the plane-wave ultrasoft pseudopotential method based on the the density functional theory. Local density approximation +U is used to correct band gaps. The results show that the higher the concentration of heavy oxygen vacancy, the narrower the gap of rutile TiO2 is, the smaller the effective mass of electron is, the lower the electron mobility is, and the lower the electron conductivity is. The calculation results are in agreement with the experimental results.

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