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氧空位对共掺型锐钛矿TiO2能带结构的影响
孟强强a,王加军b,黄静a,c*,李群祥a*
作者单位E-mail
孟强强a 中国科学技术大学合肥微尺度物质科学国家实验室合肥 230026  
王加军b 天津师范大学化学院天津 300387  
黄静a,c* 中国科学技术大学合肥微尺度物质科学国家实验室合肥 230026安徽建筑大学材料与化工学院合肥 230601 jhuang@ustc.edu.cn 
李群祥a* 中国科学技术大学合肥微尺度物质科学国家实验室合肥 230026 liqun@ustc.edu.cn 
摘要:
基于电子密度泛函理论计算,系统研究了氧空位对V-C(p型)、Cr-N(n型)、V-N和Cr-C(电中性)四种共掺型锐钛矿TiO2的几何和电子结构的影响.结果表明在最稳定构型中氧空位处在与金属杂质原子相连的位置.由于氧空位的出现,共掺TiO2禁带中一些未占据的杂质态被填充满电子,掺杂体系的导带带边位置几乎不变,这有利于减少光生载流子复合,且不影响光解水过程中的产氢反应,在厌氧条件下很容易在V-N共掺TiO2中引入氧空位.
关键词:  TiO2  共掺杂  氧空位  电子结构  光电化学性质
DOI:10.1063/1674-0068/28/cjcp1411196
分类号:
基金项目:
Impact of Oxygen Vacancy on Band Structure Engineering of n-p Codoped Anatase TiO2
Qiang-qiang Menga,Jia-jun Wangb,Jing Huanga,c*,Qun-xiang Lia*
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.
Key words:  Oxygen vacancy  Band structure engineering  n-p codoped  Anatase TiO2