Title
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Anisotropic electronic, mechanical, and optical properties of monolayer
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Author
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Abstract
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Using first-principles calculations, we investigate the electronic, mechanical, and optical properties of monolayer WTe2. Atomic structure and ground state properties of monolayer WTe2 (T-d 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 T-d 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 G(0)W(0) calculations, we predict that the absorption spectrum of T-d-WTe2 monolayer is strongly direction dependent and tunable by tensile strain. (C) 2016 AIP Publishing LLC. |
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Language
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English
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Source (journal)
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Journal of applied physics / American Institute of Physics. - New York, N.Y., 1937, currens
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Publication
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New York, N.Y.
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American Institute of Physics
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2016
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ISSN
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0021-8979
[print]
1089-7550
[online]
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DOI
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10.1063/1.4942162
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Volume/pages
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119
:7
(2016)
, 7 p.
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Article Reference
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074307
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ISI
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000375158000022
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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