摘要
构建了CdS插层层状BiOCl晶胞(CdS-BiOCl)。基于第一性原理对CdS-BiOCl的结构进行了优化计算,在此基础上,计算并分析了CdS-BiOCl的电子结构以及光学性质。结果表明,在CdS-BiOCl中,Cd同时与两个Cl、两个S原子形成共价键而致a、b轴缩短,c轴拉长;与BiOCl相比,CdS-BiOCl为直接带隙半导体,价带顶因S3p电子参与杂化而提升并致带隙变窄,所有光学性质均发生红移,其峰值均有所降低。
A kind of CdS intercalated layered BiOCl cell （CdS-BiOCl） was constructed. The crystal structure CdS-BiOCl was optimized based on the first principle. And then the electronic structure and optical properties of CdS-BiOCl was calculated and analyzed. The results showed that, in CdS-BiOCl, covalent bonds formed between Cd and two Cl, and between Cd and two S atoms, and a and b axis was shortened and c axis was elongated. Compared with BiOCl, CdS-BiOCl is a direct band gap semiconductor, whose bandgap is narrowed by the valence band ascending due to the hybridization of S3p, and all the related optical properties are red shifted and the peak value of optical properties decrease.
出处
《唐山师范学院学报》
2014年第2期41-45,共5页
Journal of Tangshan Normal University
基金
唐山市科学研究数发展计划项目(04360701B-14)
