摘要
用第一性原理计算不同Nb掺杂浓度的n型Nb掺杂SrTiO_3,研究了Nb掺杂浓度对SrTiO_3的形成焓、电子结构和光学性能的影响。在Nb掺杂SrTiO_3中Nb替位Ti原子,与实验结果一致。Nb掺杂SrTiO_3的费米能级进入导带底部,Nb掺杂SrTiO_3呈现n型半导体特征。从微观角度分析了Nb掺杂浓度对导电性的影响,1.11at%Nb掺杂SrTiO_3在可见光范围有强吸收,是一种有潜在应用的光催化材料;而1.67at%和2.5at%Nb掺杂SrTiO_3是潜在的透明导电材料。
The n-type Nb-doped SrTiO3 with different doping concentrations were studied by first principles calculations.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 experimental observation.The Fermi level of Nbdoped SrTiO3 moves into the bottom of conduction band,and the system becomes n-type semiconductor.The effect of Nb-doping concentration on conductivity was discussed from the microscopic point of view.Furthermore,the 1.11at% Nb-doped SrTiO3 shows strong absorption in visible light range and becomes a very useful material for photo-catalytic activity.The 1.67at% and2.5at% Nb-doped models will be potential transparent conductive materials.
作者
武松
闫金良
焦淑娟
WU Song YAN Jinliang JIAO Shujuan(School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, Chin)
出处
《材料科学与工程学报》
CAS
CSCD
北大核心
2017年第2期209-214,共6页
Journal of Materials Science and Engineering
基金
supported by the National Natural Science Foundation of China(11504155)
the Natural Science Foundation of Shandong Province,China(ZR2016FM38)
关键词
半导体掺杂
电学性能
光学性能
电子结构
semiconductor doping
electric property
optical property
electronic structure
