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Thermal robustness of the quantum spin Hall phase in monolayer WTe2

Antimo Marrazzo
2023
  • journal article

Periodico
PHYSICAL REVIEW MATERIALS
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.
DOI
10.1103/PhysRevMaterials.7.L021201
WOS
WOS:001052657300003
Archivio
https://hdl.handle.net/11368/3052399
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85149651704
https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.7.L021201
Diritti
open access
license:copyright editore
license:copyright editore
license uri:iris.pri02
license uri:iris.pri02
FVG url
https://arts.units.it/bitstream/11368/3052399/2/PhysRevMaterials.7.L021201.pdf
Soggetti
  • Electronic structure

  • first-principles calc...

  • spin-orbit coupling

  • temperature

  • thermal expansion

  • topological insulator...

  • two-dimensional syste...

  • density-functional th...

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