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

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