Electronic structural properties of BiOF crystal and its oxygen vacancy from first-principles calculations
作者: Sen LiChao ZhangFanfei MinXing DaiChengling PanWei Cheng
作者单位: 1Anhui University of Science and Technology
2Kagawa University
3Soochow University
4Chinese Academy of Sciences
刊名: Russian Journal of Physical Chemistry A, 2017, Vol.91 (12), pp.2425-2430
来源数据库: Springer Nature Journal
DOI: 10.1134/S0036024417120275
关键词: Bismuth oxyhalidesPhotocatalytic activityElectronic structureFirst-principles calculations
英文摘要: First-principles calculations are performed to investigate the crystal and electronic structures of BiOF crystal and its oxygen vacancy BiO7/8F. By analyzing the energy band structures, the total density of states and the partial densities of states, it is found that the band gaps for the perfect BiOF and BiO7/8F are 3.12 and 2.65 eV, respectively, which are smaller than the experiment value of 3.64 eV. There is a new electronic state within the forbidden band in the BiO7/8F, which could serve as a capture center for excited electrons, consequently improves the effective separation of electron-hole pairs, and makes the optical absorption band edge red shift. The calculated results demonstrate that the BiOF crystal and its oxygen vacancy BiO7/8F...
原始语种摘要: First-principles calculations are performed to investigate the crystal and electronic structures of BiOF crystal and its oxygen vacancy BiO7/8F. By analyzing the energy band structures, the total density of states and the partial densities of states, it is found that the band gaps for the perfect BiOF and BiO7/8F are 3.12 and 2.65 eV, respectively, which are smaller than the experiment value of 3.64 eV. There is a new electronic state within the forbidden band in the BiO7/8F, which could serve as a capture center for excited electrons, consequently improves the effective separation of electron-hole pairs, and makes the optical absorption band edge red shift. The calculated results demonstrate that the BiOF crystal and its oxygen vacancy BiO7/8F...
全文获取路径: Springer Nature  (合作)
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影响因子:0.386 (2012)

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关键词翻译
关键词翻译
  • vacancy 空位
  • crystal 晶体
  • oxygen 
  • structural 构造
  • properties 道具
  • semiconductor 半导体
  • forbidden 禁戒的
  • calculated 计算的
  • absorption 吸收
  • excited 激发的