Effects of co-doping on electronic structure and optical properties of 3C-SiC from first-principles method

doi:10.1016/j.commatsci.2019.109172

	Effects of co-doping on electronic structure and optical properties of 3C-SiC from first-principles method
	Lu, Xuefeng 1,2; Zhao, Tingting 1; Lei, Qingfeng 1; Yan, Xiaobin 1,2; Ren, Junqiang 1; La, Peiqing 1,2
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2019-12
卷号	170
关键词	3C-SiC First principles Co-doping Electronic structure Optical properties
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2019.109172
英文摘要	Electronic structure and optical properties of Cr-, Al- and Cr-Al co-doped 3C-SiC systems are investigated by the first principles method. Al-, Cr- and Cr-Al co-doped systems present the characteristics of p-, n- and n-type semiconductor materials, respectively. Charge density difference results show that the covalency of bonding reduces after doping, which is verified by bond population values due to the fact that the values of single doped and Cr-Al co-doped systems are lower than that of un-doped 3C-SiC. The intrinsic 3C-SiC barely has microwave dielectric loss, however, it can be improved through Al or Cr doping, especially the effect of Al doping, indicating the enhanced ability of materials to absorb electromagnetic waves, which is helpful for SiC to be widely used in military and aerospace fields as absorbing materials. By analyzing the host peaks of the absorption coefficient and the loss function, it is found that there is a significant red shift after doping. SiC exhibits the "Transparent Type" characteristic based on the fact that it has a lower absorption coefficient and reflectance in the visible light region, which proves the foundation for optical property and opens a window for 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	Materials Science
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000498062100036
状态	已发表
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/64224]
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, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 2.Lanzhou Univ Technol, Key Lab Nonferrous Met Alloys & Proc, Minist Educ, Lanzhou 730050, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Lu, Xuefeng,Zhao, Tingting,Lei, Qingfeng,et al. Effects of co-doping on electronic structure and optical properties of 3C-SiC from first-principles method[J]. COMPUTATIONAL MATERIALS SCIENCE,2019,170.
APA	Lu, Xuefeng,Zhao, Tingting,Lei, Qingfeng,Yan, Xiaobin,Ren, Junqiang,&La, Peiqing.(2019).Effects of co-doping on electronic structure and optical properties of 3C-SiC from first-principles method.COMPUTATIONAL MATERIALS SCIENCE,170.
MLA	Lu, Xuefeng,et al."Effects of co-doping on electronic structure and optical properties of 3C-SiC from first-principles method".COMPUTATIONAL MATERIALS SCIENCE 170(2019).