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

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    Type
    Article
    Authors
    Feng, Nan
    Mi, Wenbo
    Cheng, Yingchun cc
    Guo, Zaibing
    Schwingenschlögl, Udo cc
    Bai, Haili
    KAUST Department
    Core Labs
    Nanofabrication Core Lab
    Physical Science and Engineering (PSE) Division
    Date
    2014-03-11
    Online Publication Date
    2014-03-11
    Print Publication Date
    2014-03-26
    Permanent link to this record
    http://hdl.handle.net/10754/563456
    
    Metadata
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    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.
    Citation
    Feng, N., Mi, W., Cheng, Y., Guo, Z., Schwingenschlögl, U., & Bai, H. (2014). Magnetism by Interfacial Hybridization and p-type Doping of MoS2 in Fe4N/MoS2 Superlattices: A First-Principles Study. ACS Applied Materials & Interfaces, 6(6), 4587–4594. doi:10.1021/am500754p
    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.
    Publisher
    American Chemical Society (ACS)
    Journal
    ACS Applied Materials & Interfaces
    DOI
    10.1021/am500754p
    ae974a485f413a2113503eed53cd6c53
    10.1021/am500754p
    Scopus Count
    Collections
    Nanofabrication Core Lab; Articles; Imaging and Characterization Core Lab; Physical Science and Engineering (PSE) Division

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