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Investigation of native defects and impurities in X-N (X = Al, Ga, In)

文献类型：期刊论文

作者Chen, Yingjie3; Wu, Liyuan3; Liang, Dan3; Lu, Pengfei3; Wang, Jianjun1; Chen, Jun2; Cao, Huawei4; Han, Lihong3
刊名COMPUTATIONAL MATERIALS SCIENCE
出版日期2021-02-15
卷号188页码:9
关键词Group III nitrides First-principles Bulk modulus Defect levels Formation energies
ISSN号0927-0256
DOI10.1016/j.commatsci.2020.110169
英文摘要Defects have a decisive influence on the performance of III-V devices. In this paper, we systematically investigated the native point defects and impurities in group III nitride semiconductors X-N (X = Al, Ga, In) using density functional theory calculations. We studied the geometric and mechanical properties of these nitrides first, the bulk moduli were calculated and analyzed. Then by considering both anion-rich and cation-rich conditions, formation energies and corresponding thermodynamic charge transition levels of these defects were presented. Specifically, our results indicate the elastic stiffness is reduced with the introduction of defects. The nitrogen antisite, the magnesium-nitrogen substitution, and oxygen-X (X = Al, Ga, In) substitution have the most significant decrease in the bulk moduli, which are consistent with their formation energies. For native defects, the nitrogen vacancies are the most stable ones, but still are energetically unfavorable for the experimentally detected n-type conductivity of these nitrides. Interstitials and antisite defects are uneasy to be formed in n-type situations, but they could act as acceptors in p-type nitrides. For magnesium and oxygen impurities, our results have shown that the magnesium usually acts as p-type dopants, and the incorporated oxygen impurities could be the reason for the experimentally detected n-type conductivity. By studying and understanding the properties of these defects and impurities, we address new possibilities for designing and performance improvement of the group III nitride devices.
资助项目National Key Research and Development Program of China[2018YFB0406601] ; National Natural Science Foundation of China[11904370] ; Foundation of Laboratory of Computational Physics[6142A05180303] ; State Key Laboratory of IPOC (BUPT), P. R. China[IPOC2019ZZ04] ; China Postdoctoral Science Foundation[2019M660563]
WOS研究方向Materials Science
语种英语
WOS记录号WOS:000620504700005
出版者ELSEVIER
源URL[http://119.78.100.204/handle/2XEOYT63/16223]  
专题中国科学院计算技术研究所期刊论文_英文
通讯作者Wu, Liyuan; Cao, Huawei; Han, Lihong
作者单位1.China Acad Engn Phys CAEP, Laser Fus Res Ctr, Mianyang 621900, Sichuan, Peoples R China
2.Inst Beijing Appl Phys & Computat Math, Beijing 100088, Peoples R China
3.Beijing Univ Posts & Telecommun, State Key Lab Informat Photon & Opt Commun, Beijing 100876, Peoples R China
4.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714		 Chen, Yingjie,Wu, Liyuan,Liang, Dan,et al. Investigation of native defects and impurities in X-N (X = Al, Ga, In)[J]. COMPUTATIONAL MATERIALS SCIENCE,2021,188:9.
APA Chen, Yingjie.,Wu, Liyuan.,Liang, Dan.,Lu, Pengfei.,Wang, Jianjun.,...&Han, Lihong.(2021).Investigation of native defects and impurities in X-N (X = Al, Ga, In).COMPUTATIONAL MATERIALS SCIENCE,188,9.
MLA Chen, Yingjie,et al."Investigation of native defects and impurities in X-N (X = Al, Ga, In)".COMPUTATIONAL MATERIALS SCIENCE 188(2021):9.

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来源：计算技术研究所

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