Anisotropic phonon thermal transport in two-dimensional layered materials

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.