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  • Letter

Thermal robustness of the quantum spin Hall phase in monolayer WTe2

Antimo Marrazzo*

  • Dipartimento di Fisica, Università di Trieste, Strada Costiera 11, Trieste I-34151, Italy

  • *antimo.marrazzo@units.it

Phys. Rev. Materials 7, L021201 – Published 8 February, 2023

DOI: https://doi.org/10.1103/PhysRevMaterials.7.L021201

Abstract

Monolayer 1T’-WTe2 has been the first two-dimensional crystal where a quantum spin Hall phase was experimentally observed. In addition, recent experiments and theoretical modeling reported the presence of a robust excitonic insulating phase. While first-principles calculations with hybrid functionals and several measurements at low temperatures suggest the presence of a band gap of the order of 50 meV, experiments could confirm the presence of the helical edge states only up to 100 K. Here, we study with first-principle simulations the temperature effects on the electronic structure of monolayer 1T’-WTe2 and consider the contributions of both thermal expansion and electron-phonon coupling. First, we show that thermal expansion is weak but tends to increase the indirect band gap. Then, we calculate the effect of electron-phonon coupling on the band structure with nonperturbative methods and observe a small reduction of the band inversion with increasing temperature. Notably, the topological phase and the presence of a finite gap are found to be particularly robust to thermal effects up to and above room temperature.

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