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    Role of interlayer coupling in ultra thin MoS2

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    Type
    Article
    Authors
    Cheng, Yingchun cc
    Zhu, Zhiyong
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2012
    Permanent link to this record
    http://hdl.handle.net/10754/566030
    
    Metadata
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    Abstract
    The effects of interlayer coupling on the vibrational and electronic properties of ultra thin MoS 2 were studied by ab initio calculations. For smaller slab thickness, the interlayer distance is significantly elongated because of reduced interlayer coupling. This explains the anomalous thickness dependence of the lattice vibrations observed by Lee et al. (ACS Nano, 2010, 4, 2695). The absence of interlayer coupling in mono-layer MoS 2 induces a transition from direct to indirect band gap behaviour. Our results demonstrate a strong interplay between the intralayer chemical bonding and the interlayer van-der-Waals interaction. This journal is © 2012 The Royal Society of Chemistry.
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    RSC Advances
    DOI
    10.1039/c2ra20132a
    ae974a485f413a2113503eed53cd6c53
    10.1039/c2ra20132a
    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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