石墨烯/h-BN面内异质结构热输运的分子动力学研究  

Molecular Dynamics Study on Thermal Transport in Graphene/h-BN in-Plane Heterostructures

作　　者：朱俊杰 王继芬[2] ZHU Junjie;WANG Jifen(School of Energy and Materials,Shanghai Polytechnic University,Shanghai 201209,China;Research Center of Advanced Thermal Functional Materials,Shanghai Polytechnic University,Shanghai 201209,China)

机构地区：[1]上海第二工业大学资源与环境工程学院,上海201209 [2]上海第二工业大学上海先进热功能材料工程技术研究中心,上海201209

出　　处：《上海第二工业大学学报》2023年第3期193-201,共9页Journal of Shanghai Polytechnic University

基　　金：国家自然科学基金(51776116)资助。

摘　　要：采用非平衡分子动力学方法探究石墨烯/h-BN面内异质结构界面热导的影响因素,讨论了单空位缺陷和Stone-Wales(SW)缺陷在近界面不同位置时的声子热输运活动。模拟结果证明,当h-BN一侧单空位缺陷远离界面,界面热导随之降低;SW缺陷则由共价键类型和位置决定其对界面热导的影响,由此揭示缺陷的类型和位置对界面热导带来的调节作用。此外,讨论了界面处存在单空位缺陷时,温度变化影响界面热导背后的潜在机理。本研究对微观尺度下的二维异质结构材料的热导性能提供理论参考和实验指导。Non-equilibrium molecular dynamics approach has been used to investigate the factors influencing the interfacial thermal conductance of the graphene/h-BN in-plane heterostructure,and the phonon thermal transport activity of single vacancy defects and Stone-Wales(SW)defects in different locations near the interface.The simulation results demonstrate that the interfacial thermal con-ductance decreases as the h-BN side of the single vacancy defect moves away from the interface,while the SW defect is determined by the type and location of the covalent bond,thus revealing the different effects of the type and location of the defect on the interfacial thermal conductance.In addition,the potential mechanism regarding the effect of temperature change on the interfacial thermal con-ductance in the presence of single vacancy defects at the interface has been discussed.This study provides theoretical references and experimental guidance on the thermal conductance of heterogeneous structures two-dimensional materials at the microscopic scale.

关 键 词：分子动力学 石墨烯/h-BN 界面热导 缺陷位置 温度 

分 类 号：TK124[动力工程及工程热物理—工程热物理]