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    Structural and electronic properties of silicene on MgX2 (X = Cl, Br, and I)

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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
    2014-07-08
    Online Publication Date
    2014-07-08
    Print Publication Date
    2014-07-23
    Permanent link to this record
    http://hdl.handle.net/10754/563658
    
    Metadata
    Show full item record
    Abstract
    Silicene is a monolayer of Si atoms in a two-dimensional honeycomb lattice, being expected to be compatible with current Si-based nanoelectronics. The behavior of silicene is strongly influenced by the substrate. In this context, its structural and electronic properties on MgX2 (X = Cl, Br, and I) have been investigated using first-principles calculations. Different locations of the Si atoms are found to be energetically degenerate because of the weak van der Waals interaction with the substrates. The Si buckling height is below 0.55 Å, which is close to the value of free-standing silicene (0.49 Å). Importantly, the Dirac cone of silicene is well preserved on MgX2 (located slightly above the Fermi level), and the band gaps induced by the substrate are less than 0.1 eV. Application of an external electric field and stacking can be used to increase the band gap. © 2014 American Chemical Society.
    Citation
    Zhu, J., & Schwingenschlögl, U. (2014). Structural and Electronic Properties of Silicene on MgX2 (X = Cl, Br, and I). ACS Applied Materials & Interfaces, 6(14), 11675–11681. doi:10.1021/am502469m
    Sponsors
    Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
    Publisher
    American Chemical Society (ACS)
    Journal
    ACS Applied Materials & Interfaces
    DOI
    10.1021/am502469m
    PubMed ID
    25000976
    ae974a485f413a2113503eed53cd6c53
    10.1021/am502469m
    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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