Optoelectronic and magnetic properties of Mn-doped and Mn–C co-doped Wurtzite ZnS: a first-principles study

doi:10.1088/1361-648X/ab2d98

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	Optoelectronic and magnetic properties of Mn-doped and Mn–C co-doped Wurtzite ZnS: a first-principles study
	Khan,Muhammad Sheraz 1; Shi,Lijie 1; Yang,Xiongtao 1; Ali,Sajjad 2; Ullah,Hamid 3; Zou,Bingsuo 1
	2019-07-10
发表期刊	Journal of Physics: Condensed Matter
ISSN	0953-8984
卷号	31 期号:39
摘要	Abstract In order to meet the requirement of spintronic and optoelectronic, we have systematically investigated the effect of Mn doping and co-doping of Mn with C on the electronic, magnetic and optical properties of wurtzite zinc sulfide (ZnS) using first principle calculations. Our results find that single Mn doping alters the non-magnetic ZnS to a magnetic one and keeps its semiconducting and a semiconductor to half-metal transition is observed for Mn–C co-doping. Furthermore, an antiferromagnetic (AFM) and ferromagnetic (FM) ground states are favorable for Mn-doped and Mn–C co-doped system, respectively. Additionally, the optical properties of our studied configuration have been calculated in terms of real and imaginary parts of the complex dielectric function, absorption coefficient, and reflectivity. The absorption edge shifts slightly toward lower energy and intensity of the main peak become weak for single Mn doping, and a sharp peak at low energy is observed for the Mn–C co-doping. The analysis of optical absorption of Mn ions doped system shows the blue- and red-shifts of the d-d transition in the AFM and FM coupled of Mn ions doped configuration, respectively which is in good agreement with the experimental observations. The improved magnetic and optical properties of Mn–C co-doped ZnS shed light on the future application of such kind of materials in spintronic and optoelectronic devices such as remote sensing and photovoltaics.
关键词	semiconductor dilute magnetic semiconductors half-metal spintronic optical properties
DOI	10.1088/1361-648X/ab2d98
语种	英语
WOS记录号	IOP:0953-8984-31-39-ab2d98
出版者	IOP Publishing
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/80553
专题	中国科学院金属研究所
作者单位	1.Beijing key Lab of Nanophotonics and Ultrafine Optoelectronic systems and School of Physics Beijing Institute of Technology, Beijing 100081, People’s Republic of China 2.Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, Liaoning, People’s Republic of China 3.Department of Physics, University of Ulsan, Ulsan 44610, Republic of Korea
推荐引用方式 GB/T 7714	Khan,Muhammad Sheraz,Shi,Lijie,Yang,Xiongtao,等. Optoelectronic and magnetic properties of Mn-doped and Mn–C co-doped Wurtzite ZnS: a first-principles study[J]. Journal of Physics: Condensed Matter,2019,31(39).
APA	Khan,Muhammad Sheraz,Shi,Lijie,Yang,Xiongtao,Ali,Sajjad,Ullah,Hamid,&Zou,Bingsuo.(2019).Optoelectronic and magnetic properties of Mn-doped and Mn–C co-doped Wurtzite ZnS: a first-principles study.Journal of Physics: Condensed Matter,31(39).
MLA	Khan,Muhammad Sheraz,et al."Optoelectronic and magnetic properties of Mn-doped and Mn–C co-doped Wurtzite ZnS: a first-principles study".Journal of Physics: Condensed Matter 31.39(2019).