摘要
采用基于密度泛函理论(DFT)的第一性原理对Zn掺杂锐钛矿TiO_2进行了结构优化,并对掺杂前后的能带结构、电子态密度和吸收光谱进行了计算。研究表明:Zn掺杂锐钛矿TiO_2体系为间接带隙半导体,在价带顶部引入了杂质能级,杂质能级主要由O-2p轨道和Zn-3d轨道贡献,杂质能级的引入增强了TiO_2对可见光区的响应,增大TiO_2的光吸收范围。实验结果表明:Zn掺杂使锐钛矿TiO_2吸收边红移,并能增强TiO_2的光电效应,可用于材料的光阴极保护。
The structure optimization, band structure, density of states and light absorption characteristics of Zn-doped anatase TiOz 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 O-2p and Zn-3d, which can increase the TiOz 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 TiOz. The effect is useful for the photocathode protection of photoelectric performance.
作者
谢奉妤
高家诚
王宁
XIE Fengyu GAO Jiacheng WANG Ning(College of Microelectronics and Solid-State Electronics, Electronic Science and Technology University, Chengdu 610054, P.R.China College of Chemistry and Materials Science, Sichuan Normal University, Chengdu 610068, P.R.China College of Materials Science and Engineering, Chongqing University, Chongqing 400044, P.R.China)
出处
《重庆大学学报（自然科学版）》
EI
CAS
CSCD
北大核心
2017年第10期79-86,共8页
Journal of Chongqing University
基金
四川省教育厅理工科一般项目(14ZB0025)
四川省级大学生创新创业计划项目(201510636096)~~
关键词
锐钛矿相TIO2
Zn掺杂
第一性原理
光电效应
anatase TiO2
Zn dopant
the first-principles calculation
photoelectric performance
