文献类型：期刊文献

英文题名：Understanding the enhanced photoelectrochemical activity of Ta doped hematite

作者：Li, Huicheng[1];Niu, Dongfang[1];Liu, Deying[1];Huang, Wenjiao[1];Zhang, Xinsheng[1]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2017

卷号：1139

起止页码：104

外文期刊名：JOURNAL OF MOLECULAR STRUCTURE

收录：;EI(收录号：20171103443132);WOS:【SCI-EXPANDED(收录号:WOS:000400718500011)】；

基金：This work was supported by the National Natural Science Foundation of China (21303053).

语种：英文

外文关键词：Photoelectrochemistry; Hematite; Dopant; DFT

摘要：The improved photoactivity of Ta doped hematite, which was reported in our previous research, was studied by density functional theory (DFT) calculation and electrochemical measurement. The doping of Ta was calculated to produce slight changes in the local geometry of hematite crystal structure and have a low defect formation energy, indicating that the doping of Ta is energetically favorable and Ta impurity can be stably doped in hematite lattice to replace the Fe site (Ta-Fe). The analysis of the electronic structure of Ta doped hematite indicates that the transition level of corresponding Ta-FE(2+) defect (1.99 eV) lies below the conduction band minimum (CBM), meaning that the doping defect acts as shallow donor to provide more electron carrier, and thus improving the conductivity of hematite. The increased shallow donor density and the energy level induced by the doping of Ta were also confirmed by Mott-Schottky measurement. (C) 2017 Elsevier B.V. All rights reserved.