Thermal conductivity and phonon hydrodynamics in transition metal dichalcogenides from first-principles

Pol Torres, Francesc Xavier Alvarez, Xavier Cartoixa, Riccardo Rurali

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10 Citations (Scopus)

Abstract

© 2019 IOP Publishing Ltd. We carry out a systematic study of the thermal conductivity of four single-layer transition metal dichalcogenides, MX2 (M = Mo, W; X = S, Se) from first-principles by solving the Boltzmann transport equation (BTE). We compare three different theoretical frameworks to solve the BTE beyond the relaxation time approximation (RTA), using the same set of interatomic force constants computed within density functional theory (DFT), finding that the RTA severely underpredicts the thermal conductivity of MS2 materials. Calculations of the different phonon scattering relaxation times of the main collision mechanisms and their corresponding mean free paths (MFP) allow evaluating the expected hydrodynamic behaviour in the heat transport of such monolayers. These calculations indicate that despite of their low thermal conductivity, the present TMDs can exhibit large hydrodynamic effects, being comparable to those of graphene, especially for WSe2 at high temperatures.
Original languageEnglish
Article number035002
Journal2D Materials
Volume6
DOIs
Publication statusPublished - 5 Apr 2019

Keywords

  • ab initio
  • Boltzmann transport equation
  • phonon hydrodynamics
  • phonons
  • thermal conductivity
  • transition metal dichalcogenides

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