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    Prediction of two-dimensional diluted magnetic semiconductors: Doped monolayer MoS2 systems

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    Prediction of two-dimensional diluted magnetic semiconductors Doped monolayer MoS2 systems.pdf
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    Type
    Article
    Authors
    Cheng, Yingchun cc
    Guo, Zaibing
    Mi, W. B.
    Schwingenschlögl, Udo cc
    Zhu, Zhiyong
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Imaging and Characterization Core Lab
    KAUST Supercomputing Laboratory (KSL)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Supercomputing, Computational Scientists
    Date
    2013-03-05
    Permanent link to this record
    http://hdl.handle.net/10754/315790
    
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    Abstract
    Using first-principles calculations, we propose a two-dimensional diluted magnetic semiconductor: monolayer MoS2 doped by transition metals. Doping of transition metal atoms from the IIIB to VIB groups results in nonmagnetic states, since the number of valence electrons is smaller or equal to that of Mo. Doping of atoms from the VIIB to IIB groups becomes energetically less and less favorable. Magnetism is observed for Mn, Fe, Co, Zn, Cd, and Hg doping, while for the other dopants from these groups it is suppressed by Jahn-Teller distortions. Analysis of the binding energies and magnetic properties indicates that (Mo,X)S2 (X=Mn, Fe, Co, and Zn) are promising systems to explore two-dimensional diluted magnetic semiconductors.
    Citation
    Cheng Y, Zhu Z, Mi W, Guo Z, Schwingenschlögl U (2013) Prediction of two-dimensional diluted magnetic semiconductors: Doped monolayer MoS2 systems. Phys Rev B 87. doi:10.1103/PhysRevB.87.100401.
    Publisher
    American Physical Society (APS)
    Journal
    Physical Review B
    DOI
    10.1103/PhysRevB.87.100401
    Additional Links
    http://link.aps.org/doi/10.1103/PhysRevB.87.100401
    ae974a485f413a2113503eed53cd6c53
    10.1103/PhysRevB.87.100401
    Scopus Count
    Collections
    Articles; Imaging and Characterization Core Lab; KAUST Supercomputing Laboratory (KSL); Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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