Phonon transport of Janus monolayer MoSSe: a first-principles study

TL;DR

This study uses first-principles calculations to analyze phonon transport and thermal conductivity in Janus MoSSe monolayer, revealing its lower thermal conductivity compared to MoS2 and MoSe2, with implications for thermoelectric and nanoelectronic applications.

Contribution

First comprehensive theoretical investigation of phonon transport and thermal conductivity in Janus MoSSe monolayer using first-principles methods.

Findings

MoSSe has lower thermal conductivity than MoS2 but higher than MoSe2.

Phonon group velocities and lifetimes explain the thermal conductivity differences.

Size effects significantly reduce thermal conductivity at nanoscale lengths.

Abstract

Transition Metal Dichalcogenide (TMD) monolayers have most widely studied due to their unique physical properties. Recently, Janus TMD Monolayer MoSSe with sandwiched S-Mo-Se structure has been synthesized by replacing the top S atomic layer in $\mathrm{MoS_2}$ with Se atoms. In this work, we systematically investigate the phonon transport and lattice thermal conductivity ($\kappa_L$) of MoSSe monolayer by first-principles calculations and linearized phonon Boltzmann equation within the single-mode relaxation time approximation (RTA). Calculated results show that the $\kappa_L$ of MoSSe monolayer is very lower than that of $\mathrm{MoS_2}$ monolayer, and higher than that of $\mathrm{MoSe_2}$ monolayer. The corresponding sheet thermal conductance of MoSSe monolayer is 342.50 $\mathrm{W K^{-1}}$ at room temperature. These can be understood by phonon group velocities and lifetimes. Compared with $\mathrm{MoS_2}$ monolayer, the smaller group velocities and shorter phonon lifetimes of MoSSe monolayer give rise to lower $\kappa_L$. The larger group velocities for MoSSe than $\mathrm{MoSe_2}$ monolayer is main reason of higher $\kappa_L$. The elastic properties of $\mathrm{MoS_2}$, MoSSe and $\mathrm{MoSe_2}$ monolayers are also calculated, and the order of Young's modulus is identical with that of $\kappa_L$. Calculated results show that isotope scattering leads to 5.8\% reduce of $\kappa_L$. The size effects on the $\kappa_L$ are also considered, which is usually used in the device implementation. When the characteristic length of MoSSe monolayer is about 110 nm, the $\kappa_L$ reduces to half. These results may offer perspectives on thermal management of MoSSe monolayer for applications of thermoelectrics, thermal circuits and nanoelectronics, and motivate further theoretical or experimental efforts to investigate thermal transports of Janus TMD monolayers.