High intrinsic lattice thermal conductivity in monolayer 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.

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Cited by in corpus (10)

• Magnetic Properties of NbSi2N4, VSi2N4, and VSi2P4 Monolayers
• MoSi${}_2$N${}_4$-like crystals -- the new family of two-dimensional materials
• Strain effects on monolayer MoSi2N4: ideal strength and failure mechanism
• Two-dimensional MoSi2N4: An Excellent 2D Semiconductor for Transistors
• Novel Two-Dimensional Layered MSi${}_2$N${}_4$ (M = Mo, W): New Promising Thermal Management Materials
• Emergence of Rashba splitting and spin-valley properties in Janus MoGeSiP2As2 and WGeSiP2As2 monolayers
• Vertical Strain-Induced Modification of the Electrical and Spin Properties of Monolayer MoSi2X4 (X= N, P, As and Sb)
• Correlation-driven topological transition in Janus VSiGeP2As2
• Chiral phonons entangled with multiple Hall effects and unified convention for pseudoangular momentum in 2D materials
• Strain Modulated Electronic and Optical Properties of Laterally Stitched MoSi2N4/XSi2N4 (X=W, Ti) 2D Heterostructures