宽带隙半导体CdAl_2S_4电子结构、弹性和光学性质的研究  

A theoretical study of electronic structure,elastic and optical properties of wide band gap semiconductor CdAl_2S_4

作　　者：张丽丽[1] 马淑红[1] 焦照勇[1] 

机构地区：[1]河南师范大学物理与电子工程学院光电子技术及先进制造河南省工程实验室,新乡453007

出　　处：《原子与分子物理学报》2016年第2期357-361,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金项目(11304085;11347004)

摘　　要：采用基于密度泛函理论（DFT）的第一性原理计算方法,对宽带隙半导体Cd Al_2S_4的晶格结构、电学、弹性和光学性能进行了系统的研究.研究结果表明：Cd Al2S4为直接带隙的宽带隙半导体材料;是弹性稳定的具有各向异性的延展性材料;该晶体的光学性质在中能区（3.5~12.5 e V）具有较强的各向异性,其强反射峰处于紫外能量区域,因此其可用作紫外光探测或屏蔽材料.The electronic structure, elastic and optical properties of the defect chalcopyrite wide band gap semi- conductor CdA12S4 are studied through the first -principles calculations. The calculated structural parameters are in good agreement with the comparable experimental and other theoretical values. The calculated results indicate that CdA12 S4 compound is a direct band gap semiconductor. The analysis of optical properties indicates that the defect chalcopyrite CdA12S4 exhibits an anisotropic behavior in the intermediate energies. Moreover, the calculat- ed optical properties suggest that this compound can serve as the shielding and detecting devices for ultraviolet radiation.

关 键 词：宽带隙半导体材料 光学性能 第一性原理计算 

分 类 号：O472[理学—半导体物理] O472.3[理学—物理]