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    Silicene on MoS2: role of the van der Waals interaction

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    Type
    Article
    Authors
    Zhu, Jiajie cc
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2015-10-12
    Permanent link to this record
    http://hdl.handle.net/10754/621578
    
    Metadata
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    Abstract
    We demonstrate for silicene on MoS2 substrate the limitations of the predictive power of first principles calculations based on van der Waals density functional theory. Only the optB86b-vdW functional is found to give reasonable agreement with experimental results on structural properties, while for all other investigated functionals the interlayer interaction is underestimated or the charge redistribution at the interface is not described correctly so that the predicted electronic structure is qualitatively wrong. © 2015 IOP Publishing Ltd.
    Citation
    Jiajie Zhu, Schwingenschlögl U (2015) Silicene on MoS2: role of the van der Waals interaction. 2D Materials 2: 045004. Available: http://dx.doi.org/10.1088/2053-1583/2/4/045004.
    Sponsors
    Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
    Publisher
    IOP Publishing
    Journal
    2D Materials
    DOI
    10.1088/2053-1583/2/4/045004
    ae974a485f413a2113503eed53cd6c53
    10.1088/2053-1583/2/4/045004
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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