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

Abstract

Transition Metal Dichalcogenide (TMD) monolayers are very widely studied due to their unique physical properties. Recently, Janus TMD monolayer MoSSe, with a sandwiched S–Mo–Se structure, has been synthesized by replacing the top S atomic layer in MoS₂ with Se atoms. In this work, we systematically investigate the phonon transport and lattice thermal conductivity (κ_L) in MoSSe monolayers using first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation (RTA). The calculated results show that the κ_L of MoSSe monolayers is much lower than that of MoS₂ monolayers, and higher than that of MoSe₂ monolayers. The corresponding thermal sheet conductance of MoSSe monolayers is 342.50 W K⁻¹ at room temperature. This can be understood by studying the phonon group velocities and lifetimes. Compared to MoS₂ monolayers, the smaller group velocities and shorter phonon lifetimes of MoSSe monolayers give rise to a lower κ_L. The larger group velocities of MoSSe compared to those of MoSe₂ monolayers are the main reason for the higher κ_L. The elastic properties of MoS₂, MoSSe and MoSe₂ monolayers are also calculated, and the order of the Young's modulus is identical to that of the κ_L. The calculated results show that isotope scattering leads to a 5.8% reduction of the κ_L. The size effects on the κ_L are also considered, and are usually used in device implementation. When the characteristic length of the MoSSe monolayer is about 110 nm, the κ_L reduces to half. These results may offer perspectives on thermal management of MoSSe monolayers, for applications in thermoelectrics, thermal circuits and nanoelectronics, and may motivate further theoretical or experimental efforts to investigate thermal transport in Janus TMD monolayers.