第一性原理方法研究CdS能带结构  

First-Principles Investigation of the Band Structure of CdS

作　　者：倪利红[1] 刘涌[1] 宋晨路[1] 徐刚[1] 韩高荣[1] 

机构地区：[1]浙江大学,浙江杭州310027

出　　处：《稀有金属材料与工程》2008年第A02期623-625,共3页Rare Metal Materials and Engineering

基　　金：国家自然科学基金(No.50452003)

摘　　要：使用基于局域密度近似的密度泛函方法,对立方相和六方相CdS的结构进行了模拟计算。结果表明:2种晶相的CdS不仅禁带宽度非常相近,两者相差8.51%,而且导带边都是由Cd5s轨道贡献,价带边都是由S3p轨道贡献。这种相似的能带结构导致立方相和六方相CdS在可见光波段具有相近的光学性能,从而解释了实验获得的两相混合CdS仍然能够具有较好光学性能的现象。Theoretic investigation on cubic and hexagonal structures of CdS was done by a method of density function within the local density approximation. The study of the band structure and the density of states show that the band-gaps of cubic and hexagonal CdS are very close, which have a difference of less than 8.51%. The bottom of conduction-band and the top of valence-band of both phases are attributed to Cd5s and S3p orbits, respectively. The analysis of band structure implied that the two structures of CdS have a conformed optical property under visible spectrum, which also explains why the mixed structures of CdS still have good optical properties.

关 键 词：计算机模拟 第一性原理 光学性能 CDS 

分 类 号：TN304.25[电子电信—物理电子学]