Density functional theory capture of electronic structures and optical properties of vacancy doped 3C-SiC systems
Lu, Xuefeng; Yang, Panfeng; Luo, Jianhua; Guo, Xin; Ren, Junqiang; La, Peiqing
2019-11
Source PublicationMATERIALS RESEARCH EXPRESS
ISSN2053-1591
Volume6Issue:11
AbstractUsing a first principles calculation we investigate the electronic structures and optical properties of vacancy doped 3C-SiC systems. It is found that the C vacancy doping 3C-SiC has most considerable stability compared to that doped by Si vacancy when the Schottky defect occurs. The energy band density increases after doping and some impurity levels appear near the Fermi level, which may increase the carrier concentration and electronic intraband or interband transition. The charge-difference density maps show that the covalent order of bonding isV(Si)-V-Si > V-Si > pristine > V-C > V-C-V-C. For the V-Si doped system, the static dielectric constant of increases to 21.581 and the imaginary part raises remarkably, demonstrating its potential applications in the fields of aerospace applications. Simultaneously, a 'blue shift' phenomenon can be observed for the doping systems. The systems exhibit strong absorption and reflection capacities in the range of 5-10 eV before and after doping, showing the 'Barrier Type' feature. The host peak values of the L(omega) in the doped systems are lower, presenting the feature of the semiconductors.
Keyword3C-SiC electronic structures optical properties vacancy doping first-principles simulations
DOI10.1088/2053-1591/ab477d
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[51662026][51561020] ; China Postdoctoral Science Foundation[2015M572615][2016T90959] ; Gansu Provincial Youth Science and Technology Fund Projects[1606RJZA157][1610RJZA005][1610RJZA014] ; Shenyang National Laboratory for Materials Science[18LHPY001] ; State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals[18LHPY001]
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000504246800002
PublisherIOP PUBLISHING LTD
Document Type期刊论文
Identifierhttp://ir.lut.edu.cn/handle/2XXMBERH/64263
Collection材料科学与工程学院
省部共建有色金属先进加工与再利用国家重点实验室
Corresponding AuthorLu, Xuefeng
AffiliationLanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China
First Author AffilicationLanzhou University of Technology
Corresponding Author AffilicationLanzhou University of Technology
First Signature AffilicationLanzhou University of Technology
Recommended Citation
GB/T 7714
Lu, Xuefeng,Yang, Panfeng,Luo, Jianhua,et al. Density functional theory capture of electronic structures and optical properties of vacancy doped 3C-SiC systems[J]. MATERIALS RESEARCH EXPRESS,2019,6(11).
APA Lu, Xuefeng,Yang, Panfeng,Luo, Jianhua,Guo, Xin,Ren, Junqiang,&La, Peiqing.(2019).Density functional theory capture of electronic structures and optical properties of vacancy doped 3C-SiC systems.MATERIALS RESEARCH EXPRESS,6(11).
MLA Lu, Xuefeng,et al."Density functional theory capture of electronic structures and optical properties of vacancy doped 3C-SiC systems".MATERIALS RESEARCH EXPRESS 6.11(2019).
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