High intrinsic lattice thermal conductivity in monolayer MoSi$_2$N$_4$

TL;DR

This study predicts that monolayer MoSi$_2$N$_4$ has unexpectedly high lattice thermal conductivity due to large phonon group velocities and low anharmonicity, making it promising for thermal management in nano-electronics.

Contribution

First-principles calculations reveal high intrinsic lattice thermal conductivity in monolayer MoSi$_2$N$_4$, challenging expectations based on atomic mass and structure.

Findings

Lattice thermal conductivity at 300K is 224 W/mK.

High thermal conductivity is due to large phonon group velocities.

WSi$_2$N$_4$ also exhibits high thermal conductivity, slightly less than MoSi$_2$N$_4$.

Abstract

Very recently, a novel two-dimension (2D) MXene, MoSi$_2$N$_4$, was successfully synthesized with excellent ambient stability, high carrier mobility, and moderate band gap (Science 369, 670, 2020). In this work, the intrinsic lattice thermal conductivity of monolayer MoSi$_2$N$_4$ is predicted by solving the phonon Boltzmann transport equation based on the first-principles calculations. Despite the heavy atomic mass of Mo and complex crystal structure, the monolayer MoSi$_2$N$_4$ unexpectedly exhibits a quite high lattice thermal conductivity over a wide temperature range between 300 to 800 K. At 300 K, its in-plane lattice thermal conductivity is 224 Wm$^{-1}$K$^{-1}$. The detailed analysis indicates that the large group velocities and small anharmonicity are the main reasons for its high lattice thermal conductivity. We also calculate the lattice thermal conductivity of monolayer WSi$_2$N$_4$, which is only a little smaller than that of MoSi$_2$N$_4$. Our findings suggest that monolayer MoSi$_2$N$_4$ and WSi$_2$N$_4$ are potential 2D materials for thermal transport in future nano-electronic devices.