Qiang-qiang Meng, Jia-jun Wang, Jing Huang, Qun-xiang Li. Impact of Oxygen Vacancy on Band Structure Engineering of n-p Codoped Anatase TiO2[J]. Chinese Journal of Chemical Physics , 2015, 28(2): 155-160. doi: 10.1063/1674-0068/28/cjcp1411196
Citation: Qiang-qiang Meng, Jia-jun Wang, Jing Huang, Qun-xiang Li. Impact of Oxygen Vacancy on Band Structure Engineering of n-p Codoped Anatase TiO2[J]. Chinese Journal of Chemical Physics , 2015, 28(2): 155-160. doi: 10.1063/1674-0068/28/cjcp1411196

Impact of Oxygen Vacancy on Band Structure Engineering of n-p Codoped Anatase TiO2

doi: 10.1063/1674-0068/28/cjcp1411196
  • Received Date: 2014-11-12
  • Doping with various impurities is an effective approach to improve the photoelectrochemical properties of TiO2. Here, we explore the effect of oxygen vacancy on geometric and electronic properties of compensated (i.e. V-N and Cr-C) and non-compensated (i.e. V-C and Cr-N) codoped anatase TiO2 by performing extensive density functional theory calculations. Theoretical results show that oxygen vacancy prefers to the neighboring site of metal dopant (i.e. V or Cr atom). After introduction of oxygen vacancy, the unoccupied impurity bands located within band gap of these codoped TiO2 will be filled with electrons, and the position of conduction band offset does not change obviously, which result in the reduction of photoinduced carrier recombination and the good performance for hydrogen production via water splitting. Moreover, we find that oxygen vacancy is easily introduced in V-N codoped TiO2 under O-poor condition. These theoretical insights are helpful for designing codoped TiO2 with high photoelectrochemical performance.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Impact of Oxygen Vacancy on Band Structure Engineering of n-p Codoped Anatase TiO2

doi: 10.1063/1674-0068/28/cjcp1411196

Abstract: Doping with various impurities is an effective approach to improve the photoelectrochemical properties of TiO2. Here, we explore the effect of oxygen vacancy on geometric and electronic properties of compensated (i.e. V-N and Cr-C) and non-compensated (i.e. V-C and Cr-N) codoped anatase TiO2 by performing extensive density functional theory calculations. Theoretical results show that oxygen vacancy prefers to the neighboring site of metal dopant (i.e. V or Cr atom). After introduction of oxygen vacancy, the unoccupied impurity bands located within band gap of these codoped TiO2 will be filled with electrons, and the position of conduction band offset does not change obviously, which result in the reduction of photoinduced carrier recombination and the good performance for hydrogen production via water splitting. Moreover, we find that oxygen vacancy is easily introduced in V-N codoped TiO2 under O-poor condition. These theoretical insights are helpful for designing codoped TiO2 with high photoelectrochemical performance.

Qiang-qiang Meng, Jia-jun Wang, Jing Huang, Qun-xiang Li. Impact of Oxygen Vacancy on Band Structure Engineering of n-p Codoped Anatase TiO2[J]. Chinese Journal of Chemical Physics , 2015, 28(2): 155-160. doi: 10.1063/1674-0068/28/cjcp1411196
Citation: Qiang-qiang Meng, Jia-jun Wang, Jing Huang, Qun-xiang Li. Impact of Oxygen Vacancy on Band Structure Engineering of n-p Codoped Anatase TiO2[J]. Chinese Journal of Chemical Physics , 2015, 28(2): 155-160. doi: 10.1063/1674-0068/28/cjcp1411196

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