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

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.