宽带隙半导体CdAl2S4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 CdAl2S4

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CdAl2S4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：CdAl2S4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 eV)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 semiconductor CdAl2S4 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 CdAl2S4 compound is a direct band gap semiconductor. The analysis of optical properties indicates that the defect chalcopyrite CdAl2S4 exhibits an anisotropic behavior in the intermediate energies. Moreover, the calculated optical properties suggest that this compound can serve as the shielding and detecting devices for ultraviolet radiation.