Effects of Monovacancy on Thermal Properties of Bilayer Graphene Nanoribbons by Molecular Dynamics Simulations

作     者：YANG Ming ZHANG Xingli ZHANG Hang YANG Ming;ZHANG Xingli;ZHANG Hang

作者机构：Institute of Engineering ThermophysicsChinese Academy of SciencesBeijing 100190China College of Mechanical and Electrical EngineeringNortheast Forestry UniversityHarbin 150040China Department of Mechanical EngineeringUniversity of ColoradoBoulderCO80309USA 

出 版 物：《Journal of Thermal Science》 (热科学学报（英文版）)

年 卷 期：2021年第30卷第6期

页      面：1917-1924页

核心收录：

学科分类：080701[工学-工程热物理] 081702[工学-化学工艺] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0817[工学-化学工程与技术] 0807[工学-动力工程及工程热物理] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：supported by the Basic Science Center Program for Ordered Energy Conversion of the National Natural Science Foundation of China(No.51888103) National Natural Science Foundation of China(No.51606192 and 51706039) the CAS Pioneer Hundred Talents Program 

主　　题：monovacancy thermal conductivity molecular dynamics graphene nanoribbons 

摘      要：The monovacancy defect effect on thermal conductivity of bilayer graphene nanoribbons(BGNs)was investigated using non-equilibrium molecular dynamics(NEMD)simulations in this *** results demonstrate that the presence of monovacancy defect in BGNs reduces their thermal transport properties *** major finding of this work shows that the calculated thermal conductivity reduces approximately linearly with the raise of monovacancy *** contrast to the temperature-dependent thermal conductivity in perfect BGNs,the thermal conductivity of defected BGNs first increases and then decreases with the increasing *** addition,when the difference in the monovacancy density between two layers is larger,the thermal conductivity of BGNs is *** also calculated the phonon density of states,phonon relaxation time and participation ratio to provide a deeper understanding of the simulation *** investigation confirms that the BGNs-based nano-devices could be applied in thermal management by defect engineering.