物理学报2023，Vol.72Issue(24)：42-50,9.DOI:10.7498/aps.72.20231230
层间共价键和拉伸应变对双层石墨烯纳米带热导率的调控
Regulation of thermal conductivity of bilayer graphene nanoribbon through interlayer covalent bond and tensile strain
摘要
Abstract
The interlayer bonding of graphene is a method of modifying graphene,which can change the mechanical property and conductivity of graphene,but also affect its thermal properties.In this paper,the non-equilibrium molecular dynamics method is used to study the thermal conductivity of bilayer graphene nanoribbon which is local carbon sp3 hybridization(covalent bond formed between layers)under different concentration and angle of interlayer covalent bond chain and different tensile strain.The mechanism of the change of the thermal conductivity of bilayer graphene nanoribbon is analyzed through the density of phonon states.The results are as follows.The thermal conductivity of bilayer graphene nanoribbon decreases with the increase of the interlayer covalent bond concentration due to the intensification of phonon scattering and the reduction of phonon group velocities and effective phonon mean free path.Moreover,the decrease rate of thermal conductivity depends on the distribution angle of covalent bond chain.With the increase of interlayer covalent bond concentration,when the interlayer covalent bond chain is parallel to the direction of heat flow,the thermal conductivity decreases slowest because the heat transfer channel along the heat flow direction is gradually affected;when the interlayer covalent bond chain is at an angle with respect to the direction of heat flow,the thermal conductivity decreases more rapidly,and the larger the angle,the faster the thermal conductivity decreases.The rapid decline of thermal conductivity is due to the formation of interfacial thermal resistance at the interlayer covalent bond chain,where strong phonon-interface scattering occurs.In addition,it is found that the thermal conductivity of bilayer graphene nanoribbon with interlayer bonding will be further reduced by tensile strain due to the intensification of phonon scattering and the reduction of phonon group velocity.The results show that the thermal conductivity of bilayer graphene nanoribbon can be controlled by interlayer bonding and tensile strain.These conclusions are of great significance in designing and thermally controlling of graphene based nanodevices.关键词
热导率/双层石墨烯纳米带/层间共价键/分子动力学Key words
thermal conductivity/bilayer graphene nanoribbon/interlayer covalent bond/molecular dynamic引用本文复制引用
李耀隆,李哲,李松远,张任良..层间共价键和拉伸应变对双层石墨烯纳米带热导率的调控[J].物理学报,2023,72(24):42-50,9.基金项目
燕山大学青年教师自主研究计划(批准号:020000534)和燕山大学博士基金(批准号:B919)资助的课题.Project supported by the Young Teachers Independent Research Projects of Yanshan University,China(Grant No.020000534)and the Doctoral Fund of Yanshan University,China(Grant No.B919). （批准号:020000534）
