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MgAl2O4绝缘性的第一性原理研究

First-principle Study on the Insulation of MgAl2O4

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摘要

基于密度泛函理论的第一性原理研究了存在本征空位和间隙缺陷的MgAl2O4体系。缺陷形成能的结果表明,Oi4和VO分别在富氧(O-rich)和缺氧(O-poor)条件下的形成能最低,两者均在体系中引入深能级,无法增强MgAl2O4的导电性。电子结构的结果表明,Oi4在价带顶和导带底均引入能级,VO在禁带中引入深能级,分别存在这两种本征缺陷的MgAl2O4依然保持良好的绝缘性。

Abstract

The native vacancy and interstitial defects in MgAl2O4 were studied with the first-principle methods based on density-functional theory.The results demonstrated that the defect formation of oxygen tetrahedral interstitial (Oi4) and oxygen vacancy (VO) are the lowest under the O-rich and O-poor condition.Both Oi4 and VO introduced deep energy levels in band gap,which can not enhance electrical conductivity of MgAl2O4. The results of electronic structure indicated that Oi4 introduced energy levels in the valence-band maximum and conduction-band minimum and VO introduced deep energy levels in band gap.MgAl2O4 with Oi4 and VO is still a good insulation.

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中图分类号:TN141.9

DOI:10.19453/j.cnki.1005-488x.2017.04.003

所属栏目:研究与试制

基金项目:国家自然科学基金项目(No.10974136),深圳市重点实验室提升项目(No.JCYJ20130408172903817),深圳技术大学科研启动项目。

收稿日期:2017-07-21

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李俊锋:深圳大学 光电工程学院 光电子器件与系统(教育部/广东省)重点实验室,广东 深圳 518060深圳技术大学 新材料与新能源学院,广东 深圳 518118
罗怡韵:深圳大学 光电工程学院 光电子器件与系统(教育部/广东省)重点实验室,广东 深圳 518060
何海英:佛山科学技术学院 材料科学与能源工程学院,广东 佛山 528000
李庆青:深圳大学 光电工程学院 光电子器件与系统(教育部/广东省)重点实验室,广东 深圳 518060
偰正才:深圳大学 光电工程学院 光电子器件与系统(教育部/广东省)重点实验室,广东 深圳 518060深圳技术大学 新材料与新能源学院,广东 深圳 518118

联系人作者:李俊锋(fpdljf@126.com)

备注:李俊锋(1991—),男,硕士,主要从事金属氧化物半导体材料的研究;

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引用该论文

LI Junfeng,LUO Yiyun,HE Haiying,LI Qingqing,XIE Zhengcai. First-principle Study on the Insulation of MgAl2O4[J]. Optoelectronic Technology, 2017, 37(4): 240-243

李俊锋,罗怡韵,何海英,李庆青,偰正才. MgAl2O4绝缘性的第一性原理研究[J]. 光电子技术, 2017, 37(4): 240-243

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