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dc.contributor.authorFeng, Nan
dc.contributor.authorMi, Wenbo
dc.contributor.authorCheng, Yingchun
dc.contributor.authorGuo, Zaibing
dc.contributor.authorSchwingenschlögl, Udo
dc.contributor.authorBai, Haili
dc.date.accessioned2014-08-27T09:50:44Z
dc.date.available2014-08-27T09:50:44Z
dc.date.issued2014-02-05
dc.identifier.citationFeng N, Mi W, Cheng Y, Guo Z, Schwingenschlögl U, et al. (2014) First Principles Prediction of the Magnetic Properties of Fe-X6 (X = S, C, N, O, F) Doped Monolayer MoS2. Sci Rep 4. doi:10.1038/srep03987.
dc.identifier.issn20452322
dc.identifier.pmid24496406
dc.identifier.doi10.1038/srep03987
dc.identifier.urihttp://hdl.handle.net/10754/325401
dc.description.abstractUsing first-principles calculations, we have investigated the electronic structure and magnetic properties of Fe-X 6 clusters (X = S, C, N, O, and F) incorporated in 4 4 monolayer MoS 2, where a Mo atom is substituted by Fe and its nearest S atoms are substituted by C, N, O, and F. Single Fe and Fe-F 6 substituions make the system display half-metallic properties, Fe-C 6 and Fe-N 6 substitutions lead to a spin gapless semiconducting behavior, and Fe-O 6 doped monolayer MoS 2 is semiconducting. Magnetic moments of 1.93, 1.45, 3.18, 2.08, and 2.21...? B are obtained for X = S, C, N, O, and F, respectively. The different electronic and magnetic characters originate from hybridization between the X and Fe/Mo atoms. Our results suggest that cluster doping can be an efficient strategy for exploring two-dimensional diluted magnetic semiconductors.
dc.language.isoen
dc.publisherNature Publishing Group
dc.rightsThis work is licensed under a Creative Commons Attribution 3.0 Unported License. To view a copy of this license, visit http://creativecommons.org/licenses/by/3.0/
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/
dc.titleFirst principles prediction of the magnetic properties of Fe-X6 (X = S, C, N, O, F) doped monolayer MoS2
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalScientific Reports
dc.identifier.pmcidPMC3913919
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionTianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Institute of Advanced Materials Physics, Tianjin University, Tianjin 300072, China
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personCheng, Yingchun
kaust.personGuo, Zaibing
kaust.personSchwingenschlögl, Udo
refterms.dateFOA2018-06-14T07:15:18Z


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This work is licensed under a Creative Commons Attribution 3.0 Unported License. To view a copy of this license, visit http://creativecommons.org/licenses/by/3.0/
Except where otherwise noted, this item's license is described as This work is licensed under a Creative Commons Attribution 3.0 Unported License. To view a copy of this license, visit http://creativecommons.org/licenses/by/3.0/