Density functional theory capture of electronic structures and optical properties of vacancy doped 3C-SiC systems

doi:10.1088/2053-1591/ab477d

	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
发表期刊	MATERIALS RESEARCH EXPRESS
ISSN	2053-1591
卷号	6 期号:11
摘要	Using 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.
关键词	3C-SiC electronic structures optical properties vacancy doping first-principles simulations
DOI	10.1088/2053-1591/ab477d
收录类别	SCI ; SCIE
语种	英语
资助项目	National 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研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000504246800002
出版者	IOP PUBLISHING LTD
EI入藏号	20194307567613
EI主题词	Silicon compounds
EI分类号	549.3 Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals - 701.1 Electricity: Basic Concepts and Phenomena - 712.1 Semiconducting Materials - 741.1 Light/Optics - 801.4 Physical Chemistry - 804.2 Inorganic Compounds - 921 Mathematics - 922.1 Probability Theory
来源库	WOS
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/64263
专题	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
通讯作者	Lu, Xuefeng
作者单位	Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China
第一作者单位	兰州理工大学
通讯作者单位	兰州理工大学
第一作者的第一单位	兰州理工大学
推荐引用方式 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).