Zn空位缺陷ZnS的电子状态、磁性质与光学性质研究  

Electronic states,magnetic and optical properties of Zn vacant ZnS

作　　者：韦树贡 房慧 王如志[2] 李凡生 黄灿胜 郝五零[3] 孙毅[4] WEI Shugong1, FANG Hui1, WANG Ruzhi2, LI Fansheng1, HUANG Cansheng3, HAO Wuling3, SUN Yi4(1. College of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, Chongzuo 532200, China; 2 College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China; 3 Department of Mathematics, Yunnan Normal University, Kunming 650500, China; 4 Department of Physics, Changji University, Changji 831100, China)

机构地区：[1]广西民族师范学院物理与电子工程学院,广西崇左532200 [2]北京工业大学材料科学与工程学院,北京100124 [3]云南师范大学数学学院,云南昆明650500 [4]昌吉学院物理系,新疆昌吉831100

出　　处：《量子电子学报》2018年第4期507-512,共6页Chinese Journal of Quantum Electronics

基　　金：国家自然科学基金;11347141;11402225;广西省自然科学基金;2015GXNSFBA139014;云南省自然科学基金;2016FB012~~

摘　　要：基于密度泛函理论第一性原理,研究了Zn空位缺陷对ZnS半导体材料电子状态、磁性质和光学性质的影响.结果表明Zn空位缺陷浓度为6.25%时,ZnS半导体材料仍呈直接带隙型能带结构,带隙较本征ZnS半导体增大了6.4%,达到2.19 eV.缺陷体系s态、p态电子主要在距离费米能量较近的区域产生能带,数量较少;Znd态电子主要在距离费米能量较远的区域产生能带.Zn空位缺陷对ZnS半导体材料是一种空穴型掺杂,Zn空位会增加ZnS的空穴型载流子浓度.其价带空穴具有较大有效质量,导带电子具有较小有效质量,Zn空位缺陷ZnS不显示磁性.Zn空位缺陷ZnS半导体材料210 nm附近介电吸收峰强度降低,170 nm附近介电吸收峰消失,100 nm波长附近出现了较弱的介电吸收峰.Influences of Zn vacancy defect on electronic states, magnetic and optical properties of ZnS semiconductor material are investigated by density functional theory first principle. Results show that when the concentration of Zn vacancy defect is 6.25%, ZnS semiconductor material still exhibits a direct band gap structure. Compared with the intrinsic ZnS semiconductor, the band gap is increased by 6.4%,reaching 2.19 eV. The s and p state electrons of defect system form the energy bands near Fermi energy,few in number, and Zn d electrons form the energy bands far from Fermi energy. The Zn vacancy for ZnS semiconductor is a kind of hole doping type and the hole carrier concentration can be increased by Zn vacancy. Its hole carriers within the valence bands are heavy and the electron carriers within the conduction bands are light. Zn vacant ZnS does not show magnetism. The dielectric absorption peak intensity of Zn vacant ZnS semiconductor near 210 nm decreases, the dielectric absorption peak near 170 nm disappears and a weaker dielectric absorption peak near 100 nm emerges.

关 键 词：材料 ZNS Zn空位缺陷 磁性 光学性质 

分 类 号：TN377[电子电信—物理电子学] O474[理学—半导体物理]