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First principle study of Mn-doped and vacancy on the magnetism and optical properties of CdS
Suo, Zhongqiang2; Dai, Jianfeng1,2; Li, Zengpeng2; Gao, Shanshan2
2019-12
Source PublicationRESULTS IN PHYSICS
ISSN2211-3797
Volume15
AbstractThe 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.
KeywordMn-doped and Vacancy CdS Magnetism Optical properties
DOI10.1016/j.rinp.2019.102801
Indexed BySCI
Language英语
Funding ProjectNational Nature Science Foundation of China[116640 23]
WOS Research AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Multidisciplinary
WOS IDWOS:000502391000275
PublisherELSEVIER
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.lut.edu.cn/handle/2XXMBERH/64166
Collection理学院
Corresponding AuthorDai, Jianfeng
Affiliation1.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
First Author AffilicationColl Sci
Corresponding Author AffilicationColl Sci
First Signature AffilicationColl Sci
Recommended Citation
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).
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