Electronic structures and optical properties of Ni-doped 4H-SiC: Dispersion-corrected density functional theory investigations

doi:10.1088/2053-1591/ab3177

	Electronic structures and optical properties of Ni-doped 4H-SiC: Dispersion-corrected density functional theory investigations
	Lu, Xuefeng1 ; Zhao, Tingting 1; Guo, Xin1 ; Chen, Meng 2; Ren, Junqiang1 ; La, Peiqing1
	2019
发表期刊	Materials Research Express
卷号	6 期号:9
摘要	Using DFT-GGA-PBE calculations we investigate the electronic structures and optical properties of Ni-doped 4H-SiC system. It is found that Ni-impurity at the Si site possesses the most considerate stability with the lower formation energy and bonding energy compared to Ni-impurity at C site. Charge density difference maps show that covalent characteristic of Ni-C bond decrease to some extent, which is highly consistent with the results of bond population values. Based on the higher dielectric loss (26.058) and static dielectric constant (77.565), Ni-doped 4H-SiC can be used as the candidate for absorbing materials, which can not only solve electromagnetic pollution effectively, but also has potential application value both in the field of aerospace and military. © 2019 IOP Publishing Ltd.
关键词	Chemical bonds Dielectric losses Dielectric materials Electronic structure Nickel compounds Optical properties Pollution Silicon Silicon carbide Silicon compounds Absorbing materials Bonding energies Charge density difference Dispersion-corrected density functional Electro magnetic pollution Formation energies Ni-doped Static dielectric constants
DOI	10.1088/2053-1591/ab3177
收录类别	EI
语种	英语
出版者	IOP Publishing Ltd
EI入藏号	20193407331165
EI主题词	Density functional theory
来源库	Compendex
分类代码	549.3 Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals - 708.1 Dielectric Materials - 741.1 Light/Optics - 801.4 Physical Chemistry - 804.2 Inorganic Compounds - 922.1 Probability Theory
引用统计	被引频次：5[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/114285
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
通讯作者	Lu, Xuefeng
作者单位	1.Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China; 2.Jingdezhen Univ, Dept Humanities, Jingdezhen 333000, Jiangxi, 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,Zhao, Tingting,Guo, Xin,et al. Electronic structures and optical properties of Ni-doped 4H-SiC: Dispersion-corrected density functional theory investigations[J]. Materials Research Express,2019,6(9).
APA	Lu, Xuefeng,Zhao, Tingting,Guo, Xin,Chen, Meng,Ren, Junqiang,&La, Peiqing.(2019).Electronic structures and optical properties of Ni-doped 4H-SiC: Dispersion-corrected density functional theory investigations.Materials Research Express,6(9).
MLA	Lu, Xuefeng,et al."Electronic structures and optical properties of Ni-doped 4H-SiC: Dispersion-corrected density functional theory investigations".Materials Research Express 6.9(2019).