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

氧空位对共掺型锐钛矿TiO2能带结构的影响

作　　者：孟强强[1] 王加军[2] 黄静[1,3] 李群祥[1] 

机构地区：[1]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 [2]天津师范大学化学院,天津300387 [3]安徽建筑大学材料与化工学院,合肥230601

出　　处：《Chinese Journal of Chemical Physics》2015年第2期155-160,I0001,共7页化学物理学报（英文）

基　　金：This work was supported by the National Natural Sci- ence Foundation of China （No.11034006, No.21273208, and No.21473168）, the Anhui Provincial Natural Sci- ence Foundation （No.1408085QB26）, the hmdamental Research Funds for the Central Universities, the China Postdoctoral Science Foundation （No.2012M511409）, and the Supercomputing Center of Chinese Academy of Sciences, Shanghai and USTC Supercomputer Cen- ters.

摘　　要：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 elec- tronic 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 posi- tion 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.

关 键 词：Oxygen vacancy Band structure engineering n-p codoped Anatase TiO2 

分 类 号：O[理学]