First principle study of Mn-doped and vacancy on the magnetism and optical properties of CdS

doi:10.1016/j.rinp.2019.102801

CORC > 兰州理工大学 > 兰州理工大学 > 理学院

	First principle study of Mn-doped and vacancy on the magnetism and optical properties of CdS
	Suo, Zhongqiang 2; Dai, Jianfeng 1,2; Li, Zengpeng 2; Gao, Shanshan 2
刊名	RESULTS IN PHYSICS
	2019-12
卷号	15
关键词	Mn-doped and Vacancy CdS Magnetism Optical properties
ISSN号	2211-3797
DOI	10.1016/j.rinp.2019.102801
英文摘要	The generalized gradient approximation method under the framework of spin polarization density functional theory combined with Hubbard U correction is used to study the effects of Mn-doping and vacancy on the magnetic properties and optical properties of CdS. The results show that the system is antiferromagnetic when the two Mn atoms are doped nearest-neighbor, the system has no magnetism when S vacancy. The system has ferromagnetism when Cd vacancy or two Mn-doping next nearest-neighbor, and they have a Curie temperature above room-temperature. The system is also ferromagnetic when doping and vacancy coexist. The magnetic source is the exchange between Mn-3d electrons or the electronic exchange of Mn-3d and unpaired 3s (3p) orbitals of S atoms near the vacancy. Mn single-doped absorption is strong in the visible range, and two Mn-doped systems have better transmission. The calculation of the formation energy shows that the two Mn-doped system is easy to form, but the Cd (S) vacancy are not easy to form experimentally.
资助项目	National Nature Science Foundation of China[116640 23]
WOS研究方向	Materials Science ; Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000502391000275
状态	已发表
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/64166]
专题	理学院
通讯作者	Dai, Jianfeng
作者单位	1.State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Suo, Zhongqiang,Dai, Jianfeng,Li, Zengpeng,et al. First principle study of Mn-doped and vacancy on the magnetism and optical properties of CdS[J]. RESULTS IN PHYSICS,2019,15.
APA	Suo, Zhongqiang,Dai, Jianfeng,Li, Zengpeng,&Gao, Shanshan.(2019).First principle study of Mn-doped and vacancy on the magnetism and optical properties of CdS.RESULTS IN PHYSICS,15.
MLA	Suo, Zhongqiang,et al."First principle study of Mn-doped and vacancy on the magnetism and optical properties of CdS".RESULTS IN PHYSICS 15(2019).