Electronic structures and optical properties of IV A elements-doped 3C-SiC from density functional calculations

doi:10.1142/S021798491850389X

	Electronic structures and optical properties of IV A elements-doped 3C-SiC from density functional calculations
	Lu, Xuefeng 1,2; Zhao, Tingting 1; Guo, Xin 1; Chen, Meng 2; Ren, Junqiang 1; La, Peiqing 1
刊名	MODERN PHYSICS LETTERS B
	2018-11-20
卷号	32 期号:32
关键词	Silicon carbide electronic structures optical properties first-principles simulations
ISSN号	0217-9849
DOI	10.1142/S021798491850389X
英文摘要	Electronic structures and optical properties of IV A elements (Ge, Sn and Pb)-doped 3C-SiC are investigated by means of the first-principles calculation. The results reveal that the structure of Ge-doped system is more stable with a lower formation energy of 1.249 eV compared with those of Sn- and Pb-doped 3C-SiC systems of 3.360 eV and 5.476 eV, respectively. Doping of the IV A elements can increase the band gap, and there is an obvious transition from an indirect band gap to a direct band gap. Furthermore, charge difference density analysis proves that the covalent order of bonding between the doping atoms and the C atoms is Ge-C > Sn-C > Pb-C, which is fully verified by population values. Due to the lower static dielectric constant, the service life of 3C-SiC dramatically improved in production practice. Moreover, the lower reflectivity and absorption peak in the visible region, implying its wide application foreground in photoelectric devices.
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	Physics
语种	英语
出版者	WORLD SCIENTIFIC PUBL CO PTE LTD
WOS记录号	WOS:000451569500002
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/32332]
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	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
推荐引用方式 GB/T 7714	Lu, Xuefeng,Zhao, Tingting,Guo, Xin,et al. Electronic structures and optical properties of IV A elements-doped 3C-SiC from density functional calculations[J]. MODERN PHYSICS LETTERS B,2018,32(32).
APA	Lu, Xuefeng,Zhao, Tingting,Guo, Xin,Chen, Meng,Ren, Junqiang,&La, Peiqing.(2018).Electronic structures and optical properties of IV A elements-doped 3C-SiC from density functional calculations.MODERN PHYSICS LETTERS B,32(32).
MLA	Lu, Xuefeng,et al."Electronic structures and optical properties of IV A elements-doped 3C-SiC from density functional calculations".MODERN PHYSICS LETTERS B 32.32(2018).