重庆大学学报2017，Vol.40Issue(10)：79-86,8.DOI:10.11835/j.issn.1000-582X.2017.10.009
Zn掺杂锐钛矿TiO2的电子结构及光学性质的研究
Electronic structure and optical properties of Zn-doped anatase TiO2
摘要
Abstract
The structure optimization,band structure,density of states and light absorption characteristics of Zn-doped anatase TiO2 are studied with the first-principles calculation method based on density functional theory(DFT).The calculations results show that Zn-doped anatase TiO2 is indirect band gap semiconductor,and the impurity energy level is introduced due to the couping between O2p and Zn-3d,which can increase the TiO2 absorption edge to the visible region,and therefore enlarge the absorption region of TiO2.The experimental results show that Zn-doped TiO2 leads to the red shift of the optical absorption edges to visible-light region and enhance thephotoelectric effect of anatase TiO2.The effect is useful for the photocathode protection of photoelectric performance.关键词
锐钛矿相TiO2/Zn掺杂/第一性原理/光电效应Key words
anatase TiO2/Zn dopant/the first-principles calculation/photoelectric performance分类
矿业与冶金引用本文复制引用
谢奉妤,高家诚,王宁..Zn掺杂锐钛矿TiO2的电子结构及光学性质的研究[J].重庆大学学报,2017,40(10):79-86,8.基金项目
四川省教育厅理工科一般项目(14ZB0025) （14ZB0025）
四川省级大学生创新创业计划项目(201510636096).Supported by General Project of Science and Engineering of Education Department of Sichuan Province (14ZB0025),and Sichuan Provincial Undergraduate Innovation and Entrepreneurship Program(201510636096). （201510636096）
