Anisotropic phonon thermal transport in two-dimensional layered materials

Abstract

Two-dimensional layered materials (2DLMs) have attracted growing attention in optoelectronic devices due to their intriguing anisotropic physical properties. Different members of 2DLMs exhibit unique anisotropic electrical, optical, and thermal properties, fundamentally related to their crystal structure. Among them, directional heat transfer plays a vital role in the thermal management of electronic devices. Here, we use density functional theory calculations to investigate the thermal transport properties of representative layered materials: β-InSe, γ-InSe, MoS₂, and h-BN. We found that the lattice thermal conductivities of β-InSe, γ-InSe, MoS₂, and h-BN display diverse anisotropic behaviors with anisotropy ratios of 10.4, 9.4, 64.9, and 107.7, respectively. The analysis of the phonon modes further indicates that the phonon group velocity is responsible for the anisotropy of thermal transport. Furthermore, the low lattice thermal conductivity of the layered InSe mainly comes from low phonon group velocity and atomic masses. Our findings provide a fundamental physical understanding of the anisotropic thermal transport in layered materials. We hope this study could inspire the advancement of 2DLMs thermal management applications in next-generation integrated electronic and optoelectronic devices.

Graphical abstract

Keywords

thermal conductivity / two-dimensional layered materials / first-principles calculation / Boltzmann transport theory

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Electronic supplementary materials

The online version contains supplementary material available at https://doi.org/10.1007/10.1007/s11467-023-1276-4 and https://journal.hep.com.cn/fop/EN/10.1007/s11467-023-1276-4. Convergence tests of lattice thermal conductivity and phonon dispersion, thermal transport coefficients and crystal structure of γ-InSe, normalized cumulative lattice thermal conductivity, optimized lattice parameters, born effective charge and dielectric constant, lattice thermal conductivity at 300 K, elastic constant and mass per unit area.

Acknowledgements

This work was supported by the National Key Research and Development Program of China (Grant No. 2022YFA1402502), and the National Natural Science Foundation of China (Grant Nos. 12004131, 22090044, and 62125402). Calculations were performed in part at the high-performance computing center of Jilin University.

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