Magnetism by interfacial hybridization and p-type doping of MoS2 in Fe4N/MoS2 superlattices: A first-principles study

Handle URI:
http://hdl.handle.net/10754/563456
Title:
Magnetism by interfacial hybridization and p-type doping of MoS2 in Fe4N/MoS2 superlattices: A first-principles study
Authors:
Feng, Nan; Mi, Wenbo; Cheng, Yingchun; Guo, Zaibing; Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Bai, Haili
Abstract:
Magnetic and electronic properties of Fe4N(111)/MoS 2(√3 × √3) superlattices are investigated by first-principles calculations, considering two models: (I) FeIFe II-S and (II) N-S interfaces, each with six stacking configurations. In model I, strong interfacial hybridization between FeI/Fe II and S results in magnetism of monolayer MoS2, with a magnetic moment of 0.33 μB for Mo located on top of Fe I. For model II, no magnetism is induced due to weak N-S interfacial bonding, and the semiconducting nature of monolayer MoS2 is preserved. Charge transfer between MoS2 and N results in p-type MoS2 with Schottky barrier heights of 0.5-0.6 eV. Our results demonstrate that the interfacial geometry and hybridization can be used to tune the magnetism and doping in Fe4N(111)/MoS2(√3 × √3) superlattices. © 2014 American Chemical Society.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Core Labs
Publisher:
American Chemical Society (ACS)
Journal:
ACS Applied Materials & Interfaces
Issue Date:
26-Mar-2014
DOI:
10.1021/am500754p
Type:
Article
ISSN:
19448244
Sponsors:
W.B.M. was supported by the National Natural Foundation of China (51172126), Key Project of Natural Foundation of Tianjin City (12JCZDJC27100), Program for New Century Excellent Talents in University (NCET-13-0409), and Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry of China. Y.C.C. and U.S. were supported by a CRG grant of KAUST.
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.accessioned2015-08-03T11:51:57Zen
dc.date.available2015-08-03T11:51:57Zen
dc.date.issued2014-03-26en
dc.identifier.issn19448244en
dc.identifier.doi10.1021/am500754pen
dc.identifier.urihttp://hdl.handle.net/10754/563456en
dc.description.abstractMagnetic and electronic properties of Fe4N(111)/MoS 2(√3 × √3) superlattices are investigated by first-principles calculations, considering two models: (I) FeIFe II-S and (II) N-S interfaces, each with six stacking configurations. In model I, strong interfacial hybridization between FeI/Fe II and S results in magnetism of monolayer MoS2, with a magnetic moment of 0.33 μB for Mo located on top of Fe I. For model II, no magnetism is induced due to weak N-S interfacial bonding, and the semiconducting nature of monolayer MoS2 is preserved. Charge transfer between MoS2 and N results in p-type MoS2 with Schottky barrier heights of 0.5-0.6 eV. Our results demonstrate that the interfacial geometry and hybridization can be used to tune the magnetism and doping in Fe4N(111)/MoS2(√3 × √3) superlattices. © 2014 American Chemical Society.en
dc.description.sponsorshipW.B.M. was supported by the National Natural Foundation of China (51172126), Key Project of Natural Foundation of Tianjin City (12JCZDJC27100), Program for New Century Excellent Talents in University (NCET-13-0409), and Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry of China. Y.C.C. and U.S. were supported by a CRG grant of KAUST.en
dc.publisherAmerican Chemical Society (ACS)en
dc.subjectelectronic structureen
dc.subjectmagnetic propertiesen
dc.titleMagnetism by interfacial hybridization and p-type doping of MoS2 in Fe4N/MoS2 superlattices: A first-principles studyen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentCore Labsen
dc.identifier.journalACS Applied Materials & Interfacesen
dc.contributor.institutionTianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Faculty of Science, Tianjin University, Tianjin 300072, Chinaen
kaust.authorGuo, Zaibingen
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