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Structural stability and electronic properties of the (0001) inversion domain boundary in III-nitrides

文献类型：期刊论文

作者Li, Siqian2; Lei, Huaping1; Anglade, Pierre-Matthieu2; Chen, Jun2; Ruterana, Pierre2
刊名COMPUTATIONAL MATERIALS SCIENCE
出版日期2018-11-01
卷号154页码:152-158
关键词Inversion domain boundary (IDB) Group III-nitrides DFT Chemical bonding Electronic structure
ISSN号0927-0256
DOI10.1016/j.commatsci.2018.07.060
通讯作者Li, Siqian(siqian.li@ensicaen.fr)
英文摘要A structural investigation of (0 0 0 1) plane inversion domain boundaries (IDBs) in group III-nitrides (GaN, AlN and InN) has been carried out by means of Monte Carlo (MC) simulation of Stillinger-Weber empirical potential. Eight possible IDB configurations were found to be stable during the structural searching process. Their energetics, chemical bonding properties as well as electronic structures were further investigated using first-principle calculations based on density functional theory (DFT). The comparison of relative energetic stability revealed that the H4 configuration is the most stable structure among H (Head-to-Head type) IDBs except in AlN; as for T (Tail-to-Tail type) IDBs, T2 is more energetic favorable within all materials. The electron localization function (ELF) and the Bader population analysis clearly point out 2-dimensional hole gas (2DHG) in H IDBs and 2-dimensional electron gas (2DEG) in T IDBs. And this is ascribed to the polarization discontinuity. A detailed analysis of Projected Density of States (PDOS) shows a metallic character in all IDBs. The hybridization states at the valance band edge crossed the Fermi level in H boundaries which acts as a p dopant. For T type IDBs, the PDOS is largely extended in density with the Fermi level shifted up above the conduction band maximum (CBM) which suggests an electron excess in boundaries.
WOS关键词GENERALIZED GRADIENT APPROXIMATION ; DENSITY-FUNCTIONAL THEORY ; MULTIPLE-QUANTUM WELLS ; PIEZOELECTRIC CONSTANTS ; STACKING-FAULTS ; GAN ; LOCALIZATION ; POLARIZATION ; WURTZITE ; INN
资助项目China Scholarship Council[201508420147] ; National Science Foundation of China (NSFC)[11575230] ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences[2016DFY23] ; [2016009]
WOS研究方向Materials Science
语种英语
WOS记录号WOS:000444942100021
出版者ELSEVIER SCIENCE BV
资助机构China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; National Science Foundation of China (NSFC) ; National Science Foundation of China (NSFC) ; National Science Foundation of China (NSFC) ; National Science Foundation of China (NSFC) ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; National Science Foundation of China (NSFC) ; National Science Foundation of China (NSFC) ; National Science Foundation of China (NSFC) ; National Science Foundation of China (NSFC) ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; National Science Foundation of China (NSFC) ; National Science Foundation of China (NSFC) ; National Science Foundation of China (NSFC) ; National Science Foundation of China (NSFC) ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; National Science Foundation of China (NSFC) ; National Science Foundation of China (NSFC) ; National Science Foundation of China (NSFC) ; National Science Foundation of China (NSFC) ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences ; Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/39218]  
专题合肥物质科学研究院_中科院固体物理研究所
通讯作者Li, Siqian
作者单位1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China
2.UCBN, CNRS, CIMAP, ENSICAEN,CEA,UMR 6252, 6 Blvd Marechal Juin, F-14050 Caen, France
推荐引用方式
GB/T 7714		 Li, Siqian,Lei, Huaping,Anglade, Pierre-Matthieu,et al. Structural stability and electronic properties of the (0001) inversion domain boundary in III-nitrides[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,154:152-158.
APA Li, Siqian,Lei, Huaping,Anglade, Pierre-Matthieu,Chen, Jun,&Ruterana, Pierre.(2018).Structural stability and electronic properties of the (0001) inversion domain boundary in III-nitrides.COMPUTATIONAL MATERIALS SCIENCE,154,152-158.
MLA Li, Siqian,et al."Structural stability and electronic properties of the (0001) inversion domain boundary in III-nitrides".COMPUTATIONAL MATERIALS SCIENCE 154(2018):152-158.

入库方式： OAI收割

来源：合肥物质科学研究院

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