闪锌矿结构AlSb空位缺陷性质的第一性原理研究  

First-principles study of point defects in zinc blende structure AlSb

作　　者：包秀丽[1] 陶冶[1] 冉扬强[2] 

机构地区：[1]长江师范学院凝聚态物理研究所,重庆408100 [2]西南大学物理科学与技术学院,北碚400715

出　　处：《原子与分子物理学报》2013年第3期487-492,共6页Journal of Atomic and Molecular Physics

基　　金：重庆市科委科技项目(cstc2012jjA90017)

摘　　要：采用基于密度泛函理论(DFT)第一性原理的平面波超软赝势方法,计算含有锑空位和铝空位的AlSb电子结构,发现空位引起周围原子弛豫,晶体结构发生畸变.在此基础上研究了空位缺陷对闪锌矿型AlSb体系电子结构的影响,结果表明,铝空位缺陷使锑化铝费米能级降低,带隙变窄;而锑空位缺陷则使锑化铝费米能级升高,带隙变窄,同时,锑化铝的半导体类型由p型变为n型.对光学性质的研究发现,由于空位的引入使其邻近原子电子结构发生变化,使得空位缺陷系统光学性质的变化主要集中在低能量区域.The electronic structures of A1Sb with vacancy defects were calculated by using density func- tional theory （DFT） based on the first-principle ultrasoft pseudopotentials method. The results show that the vacancy results in the local lattice distortion and the relaxation of neighboring atoms. Then va- cancy effects on electronic the structure of zinc blende structure AISb were analyzed. The results reveal that A1 vacancy causes Fermi level to a lower energy, narrowing the band gap, while Sb vacancy causes Fermi level to a higher energy, narrowing the band gap and changing the semiconductor type of AISb from p-type to n-type. The optical properties of A1Sb with vacancies were investigated. The results indi- cate that the changes on optical properties mainly focus on low-energy region because of the electronic structure of atom neighboring vacancy.

关 键 词：闪锌矿结构 空位缺陷 锑化铝晶体 第一性原理 

分 类 号：O641[理学—物理化学] O647[理学—化学]