Thermal conductivity of monolayer MoS2, MoSe2, and WS2: Interplay of mass effect, interatomic bonding and anharmonicity

TL;DR

This study uses first principles calculations to analyze how atomic mass, bonding, and anharmonicity influence the thermal conductivity of monolayer MoS2, MoSe2, and WS2, aligning well with experimental data.

Contribution

It provides a detailed first-principles analysis of phonon dynamics and thermal conductivity, highlighting the interplay of mass, bonding, and anharmonicity in these materials.

Findings

MoS2 has the highest thermal conductivity among the three.

Strong covalent W-S bonds and low anharmonicity in WS2 increase its thermal conductivity.

Thermal conductivity correlates inversely with atomic mass.

Abstract

Phonons are essential for understanding the thermal properties in monolayer transition metal dichalcogenides, which limit their thermal performance for potential applications. We investigate the lattice dynamics and thermodynamic properties of MoS2, MoSe2, and WS2 by first principles calculations. The obtained phonon frequencies and thermal conductivities agree well with the measurements. Our results show that the thermal conductivity of MoS2 is highest among the three materials due to its much lower average atomic mass. We also discuss the competition between mass effect, interatomic bonding and anharmonic vibrations in determining the thermal conductivity of WS2. Strong covalent W-S bonding and low anharmonicity in WS2 are found to be crucial in understanding its much higher thermal conductivity compared to MoSe2.