Anisotropic phonon thermal transport in two-dimensional layered materials  

作　　者：Yuxin Cai Muhammad Faizan Huimin Mu Yilin Zhang Hongshuai Zou Hong Jian Zhao Yuhao Fu Lijun Zhang 

机构地区：[1]State Key Laboratory of Integrated Optoelectronics,Key Laboratory of Automobile Materials of MOE,International Center of Computational Method and Software,School of Materials Science and Engineering,Jilin University,Changchun 130012,China [2]State Key Laboratory of Superhard Materials,International Center of Computational Method and Software,College of Physics,Jilin University,Changchun 130012,China

出　　处：《Frontiers of physics》2023年第4期217-225,共9页物理学前沿（英文版）

基　　金：supported by the National Key Research and Development Program of China(Grant No.2022YFA1402502);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.

摘　　要：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 ofβ-InSe,γ-InSe,MoS_(2),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.

关 键 词：thermal conductivity two-dimensional layered materials firstprinciples calculation Boltzmann transport theory 

分 类 号：TB34[一般工业技术—材料科学与工程]