%0 Journal Article
%T Electronic structure and optical properties of Ag-doping and Zn vacancy impurities in ZnS<br>ZnS掺Ag与Zn空位缺陷的电子结构和光学性质
%A Li Jian-Hua
%A Zeng Xiang-Hua
%A Ji Zheng-Hua
%A Hu Yi-Pei
%A Chen Bao
%A Fan Yu-Pei
%A <br>李建华
%A 曾祥华
%A 季正华
%A 胡益培
%A 陈宝
%A 范玉佩
%J 物理学报
%D 2011
%I 
%X 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.
%K ZnS
%K impurities
%K electronic structures
%K optical properties<br>硫化锌
%K 缺陷
%K 电子结构
%K 光学性质
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=0E0D16C392E579C56E5C79EBF10CDC5D&yid=9377ED8094509821&vid=BFE7933E5EEA150D&iid=94C357A881DFC066&sid=5CF1468771653978&eid=9E7C0CB25117E09B&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=23