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Effect of concentration of heavy oxygen vacancy in rutile and anatase (TiO2) on electric conductivity performance studied by simulation and calculation

Hou Qing-Yu Wu Yun Zhao Chun-Wang

Effect of concentration of heavy oxygen vacancy in rutile and anatase (TiO2) on electric conductivity performance studied by simulation and calculation

Hou Qing-Yu, Wu Yun, Zhao Chun-Wang
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  • Received Date:  28 June 2013
  • Accepted Date:  31 August 2013
  • Published Online:  05 December 2013

Effect of concentration of heavy oxygen vacancy in rutile and anatase (TiO2) on electric conductivity performance studied by simulation and calculation

  • 1. College of Sciences, Inner Mongolia University of Technology, Hohhot 010051, China;
  • 2. Chemistry department, Inner Mongolia Vocational College of chemistry Engineering, Hohhot 010071, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant Nos. 61366008, 51261017), the Ministry of Education Spring Sunshine Plan Funding, and the CollegeScience Research Projectof Inner Mongolia Autonomous Region, China (Grant No. NJZZ13099).

Abstract: The pure and heavy oxygen vacancy for both rutile and anatase supercell models of TiO1.9375 were structured by using first-principles plane-wave ultrasoft pseudopotential method based on the density functional theory, the geometry optimizations, band structures, and density of states of these models were calculated. Results show that the volumes become greater for both heavy oxygen vacancy rutile and anatase, meanwhile, all of the stability, mobility, and conductivity of anatase supercell model of TiO1.9375 ore greater than the rutile supercell model, which are in agreement with the experimental results.

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