摘要
利用第一性原理密度泛函理论,计算了不同浓度Bi掺杂SrTiO3的电子能带结构、能态密度、布居分析.计算结果表明,掺杂Bi元素后,体系的禁带宽度增大,能级的密集程度增加;能态密度向低能方向移动,费米能级进入导带,在导带底出现了大量掺杂原子贡献的自由载流子——电子,体系表现出n型半导体特征,改善了SrTiO3的导电性.
Using the first principles density functional theory. The calculation of the different concentration of Bi doped SrTiO3 electronic band structure, density of state and Mulliken Charge population. The results show that the doping Bi elements, system of the band gap increases, intensity level increased;density of states to lower energy di-rection, the Fermi level into the conduction band.At the bottom of the conduction band the free carrier –electron doping atoms contribution system, show the n-type semiconductor characteristics, improve the electrical conductivi-ty of SrTiO3.
出处
《伊犁师范学院学报（自然科学版）》
2015年第2期43-47,共5页
Journal of Yili Normal University：Natural Science Edition
基金
伊犁师范学院一般项目(2013YSYB16)
关键词
SRTIO3
第一性原理
电子能带结构
态密度
布居分析
SrTiO3
the first-principle
electronic band structure
density of state
Mulliken Charge population
