Novel Two-Dimensional Layered MSi$_2$N$_4$ (M = Mo, W): New Promising Thermal Management Materials

TL;DR

This study uses first-principles calculations to explore the thermal conductivity of novel 2D layered MSi$_2$N$_4$ materials, identifying MoSi$_2$N$_4$ as a promising candidate for nanoelectronic thermal management due to its high thermal conductivity.

Contribution

It provides the first comprehensive analysis of thermal transport properties of MSi$_2$N$_4$ monolayers, highlighting their potential for thermal management in nanoelectronics.

Findings

MoSi$_2$N$_4$ has a thermal conductivity of 162 W/mK.

MoSi$_2$N$_4$'s thermal conductivity is twice that of WSi$_2$N$_4$.

MoSi$_2$N$_4$'s thermal conductivity is seven times higher than silicene.

Abstract

With the miniaturization and integration of nanoelectronic devices, efficient heat removal becomes a key factor affecting the reliable operation of the nanoelectronic device. With the high intrinsic thermal conductivity, good mechanical flexibility, and precisely controlled growth, two-dimensional (2D) materials are widely accepted as ideal candidates for thermal management materials. In this work, by solving the phonon Boltzmann transport equation (BTE) based on first-principles calculations, we comprehensively investigated the thermal conductivity of novel 2D layered MSi$_2$N$_4$ (M = Mo, W). Our results point to competitive thermal conductivities (162 W/mK) of monolayer MoSi$_2$N$_4$, which is around two times larger than that of WSi$_2$N$_4$ and seven times larger than that of silicene despite their similar non-planar structures. It is revealed that the high thermal conductivity arises mainly from its large group velocity and low anharmonicity. Our result suggests that MoSi$_2$N$_4$ could be a potential candidate for 2D thermal management materials.