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      A comparative study of lattice dynamics of three-and two-dimensional MoS2

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      Author
      Ataca, C.
      Topsakal, M.
      Aktürk, E.
      Çıracı, Salim
      Date
      2011
      Source Title
      Journal of Physical Chemistry C
      Print ISSN
      1932-7447
      Electronic ISSN
      1932-7455
      Publisher
      American Chemical Society
      Volume
      115
      Issue
      33
      Pages
      16354 - 16361
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      This paper presents a comparative study of the lattice dynamics of three-dimensional layered MoS2 and two-dimensional single layer MoS2 based on the density functional theory. A comprehensive analysis of energetics and optimized structure parameters is performed using different methods. It is found that the van der Waals attraction between layers of three-dimensional (3D) layered MoS2 is weak but is essential to hold the layers together with the equilibrium interlayer spacing. Cohesive energy, phonon dispersion curves, and corresponding density of states and related properties, such as Born-effective charges, dielectric constants, Raman and infrared active modes are calculated for 3D layered as well as 2D single layer MoS2 using their optimized structures. These calculated values are compared with the experimental data to reveal interesting dimensionality effects. The absence of a weak interlayer interaction in 2D single layer MoS2 results in the softening of some of Raman active modes. © 2011 American Chemical Society.
      Permalink
      http://hdl.handle.net/11693/21818
      Published Version (Please cite this version)
      http://dx.doi.org/10.1021/jp205116x
      Collections
      • Department of Physics 2299
      • Institute of Materials Science and Nanotechnology (UNAM) 1775
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