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 MSi2N4 (M = Mo, W). Our results point to competitive thermal conductivities (162 W/mK) of monolayer MoSi2N4, which is around two times larger than that of WSi2N4 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 MoSi2N4 could be a potential candidate for 2D thermal management materials.
@article{arxiv.2108.03671,
title = {Novel Two-Dimensional Layered MSi$_2$N$_4$ (M = Mo, W): New Promising Thermal Management Materials},
author = {Chen Shen and Lei Wang and Donghai Wei and Yixuan Zhang and Guangzhao Qin and Xing-Qiu Chen and Hongbin Zhang},
journal= {arXiv preprint arXiv:2108.03671},
year = {2022}
}