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Structural stability and electronic properties of the (0001) inversion domain boundary in III-nitrides
Li, Siqian1; Lei, Huaping2; Anglade, Pierre-Matthieu1; Chen, Jun1; Ruterana, Pierre1
2018-11-01
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume154Pages:152-158
Corresponding AuthorLi, Siqian(siqian.li@ensicaen.fr)
AbstractA 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.
KeywordInversion domain boundary (IDB) Group III-nitrides DFT Chemical bonding Electronic structure
Funding OrganizationChina 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
DOI10.1016/j.commatsci.2018.07.060
WOS KeywordGENERALIZED GRADIENT APPROXIMATION ; DENSITY-FUNCTIONAL THEORY ; MULTIPLE-QUANTUM WELLS ; PIEZOELECTRIC CONSTANTS ; STACKING-FAULTS ; GAN ; LOCALIZATION ; POLARIZATION ; WURTZITE ; INN
Indexed BySCI
Language英语
Funding ProjectChina 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] ; 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]
Funding OrganizationChina 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
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000444942100021
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://ir.hfcas.ac.cn:8080/handle/334002/39219
Collection中科院固体物理研究所
Corresponding AuthorLi, Siqian
Affiliation1.UCBN, CNRS, CIMAP, ENSICAEN,CEA,UMR 6252, 6 Blvd Marechal Juin, F-14050 Caen, France
2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China
Recommended Citation
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.
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