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引用本文格式: Li Jun-Xian,Fu Si-Lie,Wang Chun-An,Bao Jia-Yi,Ding Luo-Cheng,Lei Tao. Influence of intrinsic vacancy defects on electronic properties and magnetic properties of ZnO: Mn system [J]. J. At. Mol. Phys., 2019, 36: 1064 (in Chinese) [李俊贤,符斯列,王春安,鲍佳怡,丁罗诚,雷涛. 本征空位缺陷对ZnO: Mn体系电子特性及磁性的影响 [J]. 原子与分子物理学报, 2019, 36: 1064]
 
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
摘要点击 111  全文点击 17  投稿时间:2019-01-02  修订日期:2019-01-15
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DOI编号   
中文关键词   ZnO: Mn  Zn空位;O空位;第一性原理;磁性
英文关键词   ZnO: Mn  Zn vacancy  O vacancy  the first-principles  magnetism
基金项目   
作者单位E-mail
李俊贤 华南师范大学物理与电信工程学院 1451961885@qq.com 
符斯列 华南师范大学物理与电信工程学院 fusl@scnu.edu.cn 
王春安 华南师范大学华南先进光电子研究院 chunan.wang@coer-scnu.org 
鲍佳怡 华南师范大学物理与电信工程学院 2894763378@qq.com 
丁罗诚 华南师范大学物理与电信工程学院 15521038929@163.com 
雷涛 华南师范大学物理与电信工程学院 709314612@qq.com 
中文摘要
    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VZn和VO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VZn比VO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VZn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VZn与Mn的距离越远,导电性越强. 同时,VZn减弱了体系的磁性,但与VZn的位置关. VO的出现会使体系带隙变宽,且电导率显著低于缺陷ZnO: Mn体系,但是其导电性会随着VO与Mn的距离变远而增强. 同时,VO的出现不会影响体系原来的磁性.
英文摘要
    In this paper, the first-principles calculations based on Density Functional Theory (DFT) were performed to analyze the effect of the sites of intrinsic vacancy defects VZn and VO on energy band distribution, density of states and magnetic properties of ZnO: Mn doping systems. In the ZnO: Mn supercell, the sites of vacancy defects VZn and VO are set as the nearest neighbor, next nearest neighbor and far nearest neighbor relative to Mn site, respectively. The results indicated that VZn is easier to be produced than VO 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 VZn in the ZnO: Mn system, but the conductivity will increase comparison with the defect-free system. The farther distance between VZn and Mn, the stronger the conductivity of the system. However, regardless of the site of VZn, the introduction of VZn will weaken the magnetics of the system. Contrary to VZn, the introduction of VO will widen the bandgap and decrease the conductivity of ZnO: Mn system. The farther distance between VO 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 VO.

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