Reduced Thermal Conductivity of Supported and Encased Monolayer and Bilayer MoS$_2$

TL;DR

This study uses molecular dynamics to quantify how substrate support and encasing significantly reduce the thermal conductivity of monolayer and bilayer MoS₂, with implications for device applications involving 2D semiconductors.

Contribution

It provides detailed molecular dynamics analysis of thermal conductivity changes in MoS₂ due to substrate support and encapsulation, highlighting the role of phonon scattering and screening effects.

Findings

Supported monolayer MoS₂ has ~73% lower TC than suspended.

Encasing further reduces TC of monolayer MoS₂ to ~22 W/mK.

Bilayer MoS₂ retains higher TC than monolayer under similar conditions.

Abstract

Electrical and thermal properties of atomically thin two-dimensional (2D) materials are affected by their environment, e.g. through remote phonon scattering or dielectric screening. However, while it is known that mobility and thermal conductivity (TC) of graphene are reduced on a substrate, these effects are much less explored in 2D semiconductors such as MoS$_2$. Here, we use molecular dynamics to understand TC changes in monolayer (1L) and bilayer (2L) MoS$_2$ by comparing suspended, supported, and encased structures. The TC of monolayer MoS$_2$ is reduced from ~117 Wm$^{-1}$K$^{-1}$ when suspended, to ~31 Wm$^{-1}$K$^{-1}$ when supported by SiO$_2$, at 300 K. Encasing 1L MoS$_2$ in SiO$_2$ further reduces its TC down to ~22 Wm$^{-1}$K$^{-1}$. In contrast, the TC of 2L MoS$_2$ is not as drastically reduced, being >50% higher than 1L both when supported and encased. These effects are due to phonon scattering with remote vibrational modes of the substrate, which are partly screened in 2L MoS$_2$. We also examine the TC of 1L MoS$_2$ across a wide range of temperatures (300 to 700 K) and defect densities (up to 5$\times$10$^{13}$ cm$^{-2}$), finding that the substrate reduces the dependence of TC on these factors. Taken together, these are important findings for all applications which will use 2D semiconductors supported or encased by insulators, instead of freely suspended.