物理学报2011，Vol.60Issue(5)：607-613,7.
ZnS掺Ag与Zn空位缺陷的电子结构和光学性质
Electronic structure and optical properties of Ag-doping and Zn vacancy impurities in ZnS
摘要
Abstract
The geometrical structures of Ag-doped ZnS, that with Zn vacancies and pure zinc blend were optimized by means of plane wave pseudo-potential method (PWP) with generalized gradient approximation (GGA). The electronic structure and optical properties of the three systems were calculated and the reason why p type ZnS is difficult to form was given theoretically. Equilibrium lattice constant, band structure, electronic structures and optical properties were discussed in detail. The results reveal that, in Ag-doped ZnS and Zn vacancy systems, due to the introduction of the defect level, the band gap is reduced and electronic transition in the visible region is obviously enhanced.关键词
硫化锌/缺陷/电子结构/光学性质Key words
ZnS/ impurities/ electronic structures/ optical properties引用本文复制引用
李建华,曾祥华,季正华,胡益培,陈宝,范玉佩..ZnS掺Ag与Zn空位缺陷的电子结构和光学性质[J].物理学报,2011,60(5):607-613,7.基金项目
江苏省科技项目(批准号:BG2007026)资助的课题. （批准号:BG2007026）
