Theoretical investigation of optoelectronic and magnetic properties of Co-doped ZnS and (Al, Co) co-doped ZnS

doi:10.1016/j.commatsci.2019.109491

IMR OpenIR

	Theoretical investigation of optoelectronic and magnetic properties of Co-doped ZnS and (Al, Co) co-doped ZnS
	Khan, Muhammad Sheraz 1,2; Shi, Lijie 1,2; Zou, Bingsuo 1,2; Ali, Sajjad 3
通讯作者	Shi, Lijie(ljshi@bit.edu.cn) ; Zou, Bingsuo(Zoubs@bit.edu.cn)
	2020-03-01
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	174 页码:8
摘要	In this work, electronic, magnetic and optical properties of Co-doped and (Co, Al) co-doped ZnS have been studied using the first principles technique based on density functional theory (DFT). The non-spin polarized state of ZnS changes to spin-polarized state when doping with Co. The Co ions interact antiferromagnetically which can be discussed on the basis of the super-exchange mechanism. The additional electron introduced by Al co-doping changes the magnetic order from antiferromagnetic to ferromagnetic state. Moreover, optical properties such as dielectric functions, reflectivity, absorption coefficients and transmissivity for undoped ZnS, Co; ZnS and (Co, Al); ZnS were also discussed. We found that the optical absorption edges shift to lower energy after Co doping in ZnS. After Al co-doping in Co; ZnS, a new peak is observed in infrared region. Thus, we found all curves of optical properties are broadened after Co doping and (Co, Al) co-doping in ZnS. The correlation between the magnetic coupling and intra-band d-d transition was also investigated and we found that d-d (T-4(1)-(6)A(1)) transition peak for AFM coupled Co ions is higher than that for FM coupled Co ions, which is in line with theoretical and experimental observations. The improved optical and magnetic results indicate that (Co, Al) co-doped ZnS can be used as a promising candidate for photonic and spintronic devices in the future.
关键词	Dilute magnetic conductor Semiconductor Ferromagnetism Spintronic Optical properties
资助者	National Natural Science Foundation of China ; 973 Project of China
DOI	10.1016/j.commatsci.2019.109491
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[11004009] ; 973 Project of China[2014CB920903]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000509344200039
出版者	ELSEVIER
引用统计	被引频次：29[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/137236
专题	中国科学院金属研究所
通讯作者	Shi, Lijie; Zou, Bingsuo
作者单位	1.Beijing Inst Technol, Beijing Key Lab Nanophoton & Ultrafine Optoelect, Beijing 100081, Peoples R China 2.Beijing Inst Technol, Sch Phys, Beijing 100081, Peoples R China 3.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Khan, Muhammad Sheraz,Shi, Lijie,Zou, Bingsuo,et al. Theoretical investigation of optoelectronic and magnetic properties of Co-doped ZnS and (Al, Co) co-doped ZnS[J]. COMPUTATIONAL MATERIALS SCIENCE,2020,174:8.
APA	Khan, Muhammad Sheraz,Shi, Lijie,Zou, Bingsuo,&Ali, Sajjad.(2020).Theoretical investigation of optoelectronic and magnetic properties of Co-doped ZnS and (Al, Co) co-doped ZnS.COMPUTATIONAL MATERIALS SCIENCE,174,8.
MLA	Khan, Muhammad Sheraz,et al."Theoretical investigation of optoelectronic and magnetic properties of Co-doped ZnS and (Al, Co) co-doped ZnS".COMPUTATIONAL MATERIALS SCIENCE 174(2020):8.