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

doi:10.1088/2053-1591/ab3177

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	Electronic structures and optical properties of Ni-doped 4H-SiC: Dispersion-corrected density functional theory investigations
	Lu, Xuefeng 2; Zhao, Tingting 2; Guo, Xin 2; Chen, Meng 1; Ren, Junqiang 2; La, Peiqing 2
刊名	Materials Research Express
	2019
卷号	6 期号:9
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
英文摘要	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.
语种	英语
出版者	IOP Publishing Ltd
内容类型	期刊论文
源URL	[http://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
作者单位	1.Department of Humanities, Jingdezhen University, JIANGXI; 333000, China 2.State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metal, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; 730050, China;
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).