First principles prediction of the magnetic properties of Fe-X 6 (X = S, C, N, O, F) doped monolayer MoS 2

Handle URI:
http://hdl.handle.net/10754/325401
Title:
First principles prediction of the magnetic properties of Fe-X 6 (X = S, C, N, O, F) doped monolayer MoS 2
Authors:
Feng, Nan; Mi, Wenbo; Cheng, Yingchun; Guo, Zaibing; Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Bai, Haili
Abstract:
Using 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Feng 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.
Publisher:
Nature Publishing Group
Journal:
Scientific Reports
Issue Date:
5-Feb-2014
DOI:
10.1038/srep03987
PubMed ID:
24496406
PubMed Central ID:
PMC3913919
Type:
Article
ISSN:
20452322
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorFeng, Nanen
dc.contributor.authorMi, Wenboen
dc.contributor.authorCheng, Yingchunen
dc.contributor.authorGuo, Zaibingen
dc.contributor.authorSchwingenschlögl, Udoen
dc.contributor.authorBai, Hailien
dc.date.accessioned2014-08-27T09:50:44Z-
dc.date.available2014-08-27T09:50:44Z-
dc.date.issued2014-02-05en
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.en
dc.identifier.issn20452322en
dc.identifier.pmid24496406en
dc.identifier.doi10.1038/srep03987en
dc.identifier.urihttp://hdl.handle.net/10754/325401en
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.en
dc.language.isoenen
dc.publisherNature Publishing Groupen
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/en
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/en
dc.titleFirst principles prediction of the magnetic properties of Fe-X 6 (X = S, C, N, O, F) doped monolayer MoS 2en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalScientific Reportsen
dc.identifier.pmcidPMC3913919en
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionTianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Institute of Advanced Materials Physics, Tianjin University, Tianjin 300072, Chinaen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorCheng, Yingchunen
kaust.authorGuo, Zaibingen
kaust.authorSchwingenschlögl, Udoen

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