Density functional study on electric structure and optical properties in Na-doped 3C-SiC

doi:10.1142/S0217984919502889

	Density functional study on electric structure and optical properties in Na-doped 3C-SiC
	Lu, Xuefeng; Luo, Jianhua; Yang, Panfeng; Zhao, Tingting
刊名	MODERN PHYSICS LETTERS B
	2019-08-30
卷号	33 期号:24
关键词	Silicon carbide Na doping electronic structures optical properties first-principles simulations
ISSN号	0217-9849
DOI	10.1142/S0217984919502889
英文摘要	Structural stability along with the electronic and the optical properties of intrinsic 3C-SiC, Si31C32Na and Si30C32Na2 are studied by the first-principles calculations. Si31C32Na system possesses the most considerate stability with lowest binding energy (E-B) and formation energy (E-f) compared to Si30C32Na2. It is observed that the non-filled impurity energy levels in the vicinity of the Fermi level can subsequently give rise to an enhancement of electrical conductivity of 3C-SiC. Through the analysis of charge difference density maps, it is found that covalence of bonds between the Na atom and nearby C atom reduces in varying degrees. In different concentrations of Na doping systems, especially for the supercell of Si30C32Na2, the real and imaginary parts of the dielectric constant are visibly added in the energy range of 0-0.5 eV, demonstrating that the dielectric loss property of the 3C-SiC is improved evidently. These features confirm that the Na-doped 3C-SiC semiconductor is propitious to the wide application of 3C-SiC in the field of absorbing materials.
资助项目	National Natural Science Foundation of China[51662026] ; State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals[18LHPY001] ; Shenyang National Laboratory for Materials Science[18LHPY001]
WOS研究方向	Physics
语种	英语
出版者	WORLD SCIENTIFIC PUBL CO PTE LTD
WOS记录号	WOS:000484536500007
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/31628]
专题	材料科学与工程学院
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
推荐引用方式 GB/T 7714	Lu, Xuefeng,Luo, Jianhua,Yang, Panfeng,et al. Density functional study on electric structure and optical properties in Na-doped 3C-SiC[J]. MODERN PHYSICS LETTERS B,2019,33(24).
APA	Lu, Xuefeng,Luo, Jianhua,Yang, Panfeng,&Zhao, Tingting.(2019).Density functional study on electric structure and optical properties in Na-doped 3C-SiC.MODERN PHYSICS LETTERS B,33(24).
MLA	Lu, Xuefeng,et al."Density functional study on electric structure and optical properties in Na-doped 3C-SiC".MODERN PHYSICS LETTERS B 33.24(2019).