A systematic investigation of thermal conductivities of transition metal dichalcogenides

TL;DR

This study systematically investigates the thermal conductivities of twelve transition metal dichalcogenides using first-principle calculations, revealing diverse transport behaviors and an unusual trend related to atomic mass.

Contribution

It provides a comprehensive analysis of thermal transport in TMDs and uncovers an abnormal mass dependence due to phonon relaxation time effects.

Findings

Thermal conductivities decrease with increasing atomic mass in most TMDs.

An abnormal increase in thermal conductivity for MS2 and MSe2 as M varies from Cr to W.

The abnormal trend is caused by rapid phonon relaxation time increase.

Abstract

The thermal conductivities of MoS2 and WS2 have been reported by some experimental and theoretical studies, however, the results are different from each other. Here, thermal transport properties of twelve types of single layer transition metal dichalcogenides (TMDs) MX2 (M = Cr, Mo, W; X = O, S, Se, Te) are investigated systematically, by solving Boltzmann transport equation based on first-principle calculations. After accurate considering the size effect and boundary scattering, we find that our calculations can fit the former experimental results well. Moreover, diverse transport properties in TMDs are revealed, and an abnormal dependence of thermal conductivity on atomic mass is observed. In most MX2 structures, the thermal conductivities decrease with the increase of mass of atom M or X. However, the thermal conductivities of sulfides MS2 and selenides MSe2 increase as M changes from Cr to Mo to W, which is contradictory to our traditional understanding. A detailed calculation indicates that the abnormal trend is originated from the rapid increase of phonon relaxation time. Our studies provide important data and effective mechanism for thermal transport in TMDs.