Impact of Lattice Volume on the Band Gap Broadening of Isovalent S-Doped CuInSe_2
S掺杂CuInSe_2导致的体积变化对其禁带宽度的影响(英文)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]
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.