Electronic structures and optical properties of Nb-doped SrTiO_3 from first principles  

作　　者：焦淑娟 闫金良 孙桂鹏 赵银女 

机构地区：[1]School of Physics and Optoelectronic Engineering,Ludong University

出　　处：《Journal of Semiconductors》2016年第7期12-16,共5页半导体学报（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(No.10974077);the Innovation Project of Shandong Graduate Education,China(No.SDYY13093)

摘　　要：The n-type Nb-doped SrTiO3 with different doping concentrations were studied by first principles cal- culations. The effects of Nb concentration on the formation enthalpy, electronic structure and optical property were investigated. Results show that Nb preferentially enters the Ti site in SrTiO3, which is in good agreement with the experimental observation. The Fermi level of Nb-doped SrTiO3 moves into the bottom of the conduction band, and the system becomes an n-type semiconductor. The effect of Nb-doping concentration on the conductivity was discussed from the microscopic point of view. Furthermore, the 1.11 at% Nb-doped SrTiO3 shows strong absorp- tion in the visible light and becomes a very useful material for photo-catalytic activity. The 1.67 at% and 2.5 at% Nb-doped models will be potential transparent conductive materials.The n-type Nb-doped SrTiO3 with different doping concentrations were studied by first principles cal- culations. The effects of Nb concentration on the formation enthalpy, electronic structure and optical property were investigated. Results show that Nb preferentially enters the Ti site in SrTiO3, which is in good agreement with the experimental observation. The Fermi level of Nb-doped SrTiO3 moves into the bottom of the conduction band, and the system becomes an n-type semiconductor. The effect of Nb-doping concentration on the conductivity was discussed from the microscopic point of view. Furthermore, the 1.11 at% Nb-doped SrTiO3 shows strong absorp- tion in the visible light and becomes a very useful material for photo-catalytic activity. The 1.67 at% and 2.5 at% Nb-doped models will be potential transparent conductive materials.

关 键 词：semiconductor doping electric property optical property electronic structure 

分 类 号：TN304[电子电信—物理电子学]