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  Anisotropic electronic, mechanical, and optical properties of monolayer WTe2

Torun, E., Sahin, H., Cahangirov, S., Rubio, A., & Peeters, F. M. (2016). Anisotropic electronic, mechanical, and optical properties of monolayer WTe2. Journal of Applied Physics, 119(7): 074307. doi:10.1063/1.4942162.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-C6A7-D Version Permalink: http://hdl.handle.net/21.11116/0000-0004-93CD-F
Genre: Journal Article

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1.4942162.pdf (Publisher version), 4MB
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http://dx.doi.org/10.1063/1.4942162 (Publisher version)
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 Creators:
Torun, E.1, Author
Sahin, H.1, Author
Cahangirov, S.2, 3, Author
Rubio, Angel3, 4, Author              
Peeters, F. M.1, Author
Affiliations:
1Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium, ou_persistent22              
2UNAM-National Nanotechnology Research Center and Institute of Materials Science and Nanotechnology, Bilkent University, Ankara 06800, Turkey, ou_persistent22              
3Nano-Bio Spectroscopy Group and ETSF, Dpto. Física de Materiales, Universidad del País Vasco, CFM CSIC-UPV/EHU-MPC & DIPC, 20018 San Sebastián, Spain, ou_persistent22              
4Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2074320              

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Free keywords: Monolayers; Poisson's ratio; Dielectric function; Optical properties; Anisotropic optical materials
 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.

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Language(s): eng - English
 Dates: 2015-11-042016-02-042016-02-192016-02-21
 Publication Status: Published in print
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.4942162
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Title: Journal of Applied Physics
  Abbreviation : J. Appl. Phys.
Source Genre: Journal
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Publ. Info: New York, NY : AIP Publishing
Pages: - Volume / Issue: 119 (7) Sequence Number: 074307 Start / End Page: - Identifier: ISSN: 0021-8979
CoNE: https://pure.mpg.de/cone/journals/resource/991042723401880