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      Anisotropic electronic, mechanical, and optical properties of monolayer WTe2

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      Author
      Torun, E.
      Sahin, H.
      Cahangirov, S.
      Rubio, A.
      Peeters, F. M.
      Date
      2016
      Source Title
      Journal of Applied Physics
      Print ISSN
      0021-8979
      Publisher
      American Institute of Physics Inc.
      Volume
      119
      Issue
      7
      Pages
      074307-1 - 074307-7
      Language
      English
      Type
      Article
      Item Usage Stats
      115
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      160
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      Abstract
      Using first-principles calculations, we investigate the electronic, mechanical, and optical properties of monolayer WTe2. Atomic structure and ground state properties of monolayer WTe2 (Td phase) are anisotropic which are in contrast to similar monolayer crystals of transition metal dichalcogenides, such as MoS2, WS2, MoSe2, WSe2, and MoTe2, which crystallize in the H-phase. We find that the Poisson ratio and the in-plane stiffness is direction dependent due to the symmetry breaking induced by the dimerization of the W atoms along one of the lattice directions of the compound. Since the semimetallic behavior of the Td phase originates from this W-W interaction (along the a crystallographic direction), tensile strain along the dimer direction leads to a semimetal to semiconductor transition after 1% strain. By solving the Bethe-Salpeter equation on top of single shot G0W0 calculations, we predict that the absorption spectrum of Td-WTe2 monolayer is strongly direction dependent and tunable by tensile strain.
      Keywords
      Absorption spectroscopy
      Anisotropy
      Calculations
      Crystal atomic structure
      Crystal structure
      Ground state
      Monolayers
      Optical properties
      Transition metals
      Tungsten compounds
      Bethe-Salpeter equation
      Crystallographic directions
      First-principles calculation
      Ground state properties
      In-plane stiffness
      Monolayer crystals
      Semiconductor transition
      Transition metal dichalcogenides
      Tensile strain
      Permalink
      http://hdl.handle.net/11693/36659
      Published Version (Please cite this version)
      https://doi.org/10.1063/1.4942162
      Collections
      • Institute of Materials Science and Nanotechnology (UNAM) 1775
      • Nanotechnology Research Center (NANOTAM) 1006
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