High intrinsic lattice thermal conductivity in monolayer MoSiN
arXiv:2012.14120 · doi:10.1088/1367-2630/abe8f7
Abstract
Very recently, a novel two-dimension (2D) MXene, MoSiN, 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 MoSiN 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 MoSiN 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 WmK. 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 WSiN, which is only a little smaller than that of MoSiN. Our findings suggest that monolayer MoSiN and WSiN are potential 2D materials for thermal transport in future nano-electronic devices.
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