Anisotropic electronic, mechanical, and optical properties of monolayer WTe2

Torun, E.; Sahin, H.; Cahangirov, S.; Rubio, Angel; Peeters, F. M.

doi:10.1063/1.4942162

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Anisotropic electronic, mechanical, and optical properties of monolayer WTe₂

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Rubio, Angel
Nano-Bio Spectroscopy Group and ETSF, Dpto. Física de Materiales, Universidad del País Vasco, CFM CSIC-UPV/EHU-MPC & DIPC, 20018 San Sebastián, Spain;
Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Citation

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.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-C6A7-D

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 (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 G₀W₀ calculations, we predict that the absorption spectrum of T_d-WTe₂ monolayer is strongly direction dependent and tunable by tensile strain.