Impact of Lattice Volume on the Band Gap Broadening of Isovalent S-Doped CuInSe_2

作     者：陈翔 赵宇军 姚若河 何巨龙 Chen Xiang;Zhao Yujun;Yao Ruohe;He Julong

作者机构：华南理工大学物理科学与技术学院广州510640 燕山大学材料科学与工程技术学院秦皇岛066004 

出 版 物：《Journal of Semiconductors》 (半导体学报（英文版）)

年 卷 期：2008年第29卷第10期

页      面：1883-1888页

核心收录：

学科分类：080903[工学-微电子学与固体电子学] 0809[工学-电子科学与技术（可授工学、理学学位）] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

基　　金：华南理工大学高性能计算中心资助项目~~ 

主　　题：first-principles calculation CulnSe2 band gap broadening 

摘      要：The electronic structure of pure and S-doped chalcopyrite CulnSe2 is investigated using a first-principles pseudopotential method in the generalized gradient approximation. The calculation indicates that the band gap of CulnSe2 broadens as S-doping concentration increases. We find that the decreased lattice volume due to isovalent S-doping in CulnSe2 has a significant impact on the band gap broadening phenomena. This physical insight is further discussed with the study of the electronic structure and bond length changes.