Towards intrinsic phonon transport in single-layer MoS$_2$

TL;DR

This paper investigates the intrinsic lattice thermal conductivity of single-layer MoS$_2$ using first principles calculations and Boltzmann transport equation, providing insights into phonon contributions and size effects relevant for nanoelectronic device design.

Contribution

It presents a first-principles calculation of MoS$_2$'s thermal conductivity, including phonon contributions and size dependence, advancing understanding of heat transport in 2D materials.

Findings

Calculated thermal conductivity matches experimental data

Acoustic phonons dominate heat transport

Size significantly affects thermal conductivity

Abstract

The intrinsic lattice thermal conductivity of MoS$_2$ is an important aspect in the design of MoS$_2$-based nanoelectronic devices. We investigate the lattice dynamics properties of MoS$_2$ by first principles calculations. The intrinsic thermal conductivity of single-layer MoS$_2$ is calculated using the Boltzmann transport equation for phonons. The obtained thermal conductivity agrees well with the measurements. The contributions of acoustic and optical phonons to the lattice thermal conductivity are evaluated. The size dependence of thermal conductivity is investigated as well.