掺硫GaSe电子结构及光学性质的第一性原理研究  

First- principles Study on the Electronic and Optical Properties of S- doped Ga Se Crytal

作　　者：张顺如[1] 邓晓鹏[1] 谢林华[2] 

机构地区：[1]怀化学院物理与信息工程系,湖南怀化418008 [2]四川师范大学物理与电子工程学院,四川成都610066

出　　处：《怀化学院学报》2014年第11期35-38,共4页Journal of Huaihua University

基　　金：湖南省教育厅资助科研项目"非线性光学晶体磷化锗锌的光电物性及掺杂调控"(13C711)

摘　　要：基于第一性原理密度泛函理论,采用局域密度近似的赝势平面波方法计算了掺硫元素红外光学材料Ga Se晶体的物性,包括晶体结构参数优化、微观电子结构和宏观光学性质.计算的纯Ga Se晶格常数的结果与其他实验值较吻合,随着硫含量的增加Ga Se1-xSx晶格常数呈减小趋势.计算得到的电子带结构表明,Ga Se1-xSx是直接带隙半导体材料,能带带隙宽带随着硫含量增加而逐步增加.通过分析计算所得的Ga Se1-xSx光吸收曲线发现该系列晶体具有良好的光学质量,随组分比增加,固溶体Ga Se1-xSx吸收曲线低能端光吸收限蓝移.The structural,electronic,and optical properties of the Ga Se1- x Sx semiconductor are calculated using a first- principle density- functional theory（ DFT） method considering the exchange- correlation function within the local density approximation（ LDA）. The calculated structural parameters of the unit cell of the pure Ga Se is in favorable agreement with the experimental data, while the lattice constants of the S doped- Ga Se decreases with the increasing concentration of S elements. Results on band structure are presented,the energy gaps all are found to be direct for this materials,and found the band gaps of Ga Se1- xSxincreases with the the increasing concentration of S as well. The calculated optical absorption coefficient show consistent results that Ga Se1- xSxcrystals are excellent nonlinear optical material.

关 键 词：GaSe1-xSx 密度函数理论 电子结构 光学性质 

分 类 号：O43[机械工程—光学工程]