本征空位缺陷对ZnO:Mn体系电子特性及磁性的影响  

Influence of intrinsic vacancy defects on electronic properties and magnetic properties of ZnO: Mn system

作　　者：李俊贤 符斯列 王春安 鲍佳怡[1] 丁罗城 雷涛 LI Jun-Xian;FU Si-Lie;WANG Chun-An;BAO Jia-Yi;DING Luo-Cheng;LEI Tao(Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials,School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou 510006,China;South China Academy of Advanced Optoelectronics,South China Normal University,Guangzhou 510006,China;School of Electronic and Information,Guangdong Polytechnic Normal University,Guangzhou 510665,China)

机构地区：[1]华南师范大学物理与电信工程学院广东省量子调控工程与材料重点实验室,广州510006 [2]华南师范大学华南先进光电子研究院,广州510006 [3]广东技术师范学院电子与信息学院,广州510665

出　　处：《原子与分子物理学报》2019年第6期1064-1070,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然基金(10575039);广东省自然科学基金(S2013010012548)

摘　　要：本文采用基于密度泛函理论的第一性原理赝势法,分析了ZnO:Mn掺杂体系中本征空位缺陷V Zn和V O分别出现在相对Mn为近邻、次近邻、远次近邻位置时体系的晶体结构、能带分布、态密度和磁性.结果表明:ZnO:Mn体系中V Zn比V O更容易产生,且两种缺陷均更容易在Mn的近邻位置形成.其中V Zn的出现没有明显改变ZnO:Mn体系的带隙,然而会使体系的导电性增加,且V Zn与Mn的距离越远,导电性越强.同时,V Zn减弱了体系的磁性,但与V Zn的位置无关.V O的出现会使体系带隙变宽,且电导率显著低于无缺陷ZnO:Mn体系,但是其导电性会随着V O与Mn的距离变远而增强.同时,V O的出现不会影响体系原来的磁性.The first-principles calculations based on Density Functional Theory(DFT)were performed to analyze the effects of the sites of intrinsic vacancy defects V Zn and V O on the energy band distribution,density of states and magnetic properties of ZnO:Mn doping systems.In the ZnO:Mn supercell,the sites of vacancy defects V Zn and V O are set as the nearest neighbor,next nearest neighbor and far nearest neighbor relative to Mn site,respectively.The results indicated that V Zn is easier to be produced than V O in ZnO:Mn system,and the both kinds of defects are more likely to be generated in the nearest neighbor of Mn.Meanwhile,there is no significant change of bandgap for V Zn in the ZnO:Mn system,but the conductivity will increase in comparison with the defect-free system.The farther distance between V Zn and Mn,the stronger the conductivity of the system.However,regardless of the site of V Zn,the introduction of V Zn will weaken the magnetics of the system.Contrary to V Zn,the introduction of V O will widen the bandgap and decrease the conductivity of ZnO:Mn system.The farther distance between V O and Mn,the stronger the conductivity of the system.However,it is still lower than that of the ZnO:Mn system.Furthermore,there is no effect on the magnetics of the system for the introduction of V O.

关 键 词：ZnO:Mn Zn空位 O空位 第一性原理 磁性 

分 类 号：O65[理学—分析化学]