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

作　　者：李建华[1] 曾祥华[1] 季正华[1] 胡益培[1] 陈宝[1] 范玉佩[1] 

机构地区：[1]扬州大学物理科学与技术学院,扬州225002

出　　处：《物理学报》2011年第5期607-613,共7页Acta Physica Sinica

基　　金：江苏省科技项目(批准号:BG2007026)资助的课题~~

摘　　要：本文基于第一性原理平面波赝势(PWP)和广义梯度近似(GGA)方法,对ZnS闪锌矿结构本体、掺入p型杂质Ag和Zn空位超晶胞进行结构优化处理.计算了三种体系下ZnS材料的电子结构和光学性质,并从理论上给出了p型ZnS难以形成的原因.详细分析了其平衡晶格常数、能带结构、电子态密度分布和光学性质.结果表明在Ag掺杂与Zn空位ZnS体系中,由于缺陷能级的引入,禁带宽度有所减小,在可见光区电子跃迁明显增强.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 

分 类 号：O474[理学—半导体物理]