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.
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...