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

李耀隆; 李哲; 李松远; 张任良

doi:10.7498/aps.72.20231230

摘要

石墨烯的层间键合是一种石墨烯的改性方式, 能够改变石墨烯的机械和导电等性能, 同时也会对其热学性质产生影响. 本文采用非平衡分子动力学方法, 以层间局部碳原子sp³杂化(层间形成共价键)的双层石墨烯纳米带为研究对象, 研究了层间共价键呈链状分布时, 其浓度、角度以及拉伸应变对双层石墨烯纳米带热导率的调控, 并通过声子态密度对具有层间共价键的双层石墨烯纳米带热导率变化的原因进行机理分析. 研究发现: 双层石墨烯纳米带的热导率随层间共价键浓度的增加而减小, 且依赖于共价键链的分布角度. 随着层间共价键浓度的增加, 层间共价键链与热流方向平行时, 双层石墨烯纳米带热导率下降的速率最慢, 层间共价键链与热流方向呈现一定角度时, 热导率下降的速率变快, 且角度越大, 热导率下降的速率越快. 此外研究还发现, 拉伸应变会导致具有层间共价键的双层石墨烯纳米带的热导率进一步降低. 研究结果表明, 可以通过层间键合和拉伸应变共同对双层石墨烯纳米带的热导率进行调控. 这些结论对石墨烯基纳米器件的设计及热管控具有重要的意义.

关键词:

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.

Keywords:

作者及机构信息

1.
燕山大学建筑工程与力学学院, 秦皇岛　066004

2.
燕山大学, 河北省重型装备与大型结构力学可靠性重点实验室, 秦皇岛　066004

通信作者: 张任良, zhrleo@ysu.edu.cn

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.

Authors and contacts

1.
School of Civil Engineering and Mechanics, Yanshan University, Qinhuangdao 066004, China

2.
Hebei Key Laboratory of Mechanical Reliability for Heavy Equipments and Large Structures, Yanshan University, Qinhuangdao 066004, China

Corresponding author: Zhang Ren-Liang, zhrleo@ysu.edu.cn

Funds: 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).

文章全文 : translate this paragraph

参考文献

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施引文献

图 1 (a) 非平衡分子动力学模拟模型图; (b) 模型侧视图; (c) 模型的局部放大图

Fig. 1. (a) Model diagram of non- equilibrium molecular dynamics simulation; (b) model side view; (c) model partial enlarged view.

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图 2 模拟系统的温度沿X方向分布

Fig. 2. Distribution of temperature in the X-direction of the simulation system.

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图 3 不同层间共价键浓度的模型图　(a) 层间共价键浓度为2.08%; (b) 层间共价键浓度为4.16%; (c) 层间共价键浓度为8.33%; (d) 层间共价键浓度为12.5%

Fig. 3. Snapshot of model diagram of different interlayer covalent bond concentration: (a) interlayer covalent bond concentration of 2.08%; (b) interlayer covalent bond concentration of 4.16%; (c) interlayer covalent bond concentration of 8.33%; (d) interlayer covalent bond concentration of 12.5%

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图 4 层间共价键浓度对热导率的影响

Fig. 4. Influence of interlayer covalent bond concentration on thermal conductivity.

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图 5 (a) 不同层间共价键浓度的双层石墨烯的面内PDOS; (b) 不同层间共价键浓度的双层石墨烯的面外PDOS; (c) 相同模型共价键区域和非共价键区域的面内PDOS; (d) 相同模型共价键区域和非共价键区域的面外PDOS

Fig. 5. (a) In-plane PDOS of bilayer graphene with different interlayer covalent concentration; (b) the out-plane PDOS of bilayer graphene with different interlayer covalent concentration; (c) the in-plane PDOS of covalent and noncovalent bond regions in the same model; (d) the in-plane PDOS of covalent and noncovalent bond regions in the same model.

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图 6 层间共价键链呈不同角度时的模型图　(a) 层间共价键链呈0°; (b) 层间共价键链呈30°; (c) 层间共价键链呈60°; (d) 层间共价键链呈90°

Fig. 6. Snapshot of model diagram of interlayer covalent bond chain at different angles: (a) 0° interlayer covalent bond chain; (b) 30° interlayer covalent bond chain; (c) 60° interlayer covalent bond chain; (d) 90° interlayer covalent bond chain

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图 7 层间共价键链的角度以及浓度对热导率的影响

Fig. 7. Influences of the angle and concentration of the covalent bond chain on thermal conductivity.

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图 8 (a) 不同的层间共价键浓度下应变对热导率的影响; (b) 不同层间共价键链角度下应变对热导率的影响

Fig. 8. (a) Influence of strain on thermal conductivity with different interlayer covalent bond concentrations; (b) influence of strain on thermal conductivity with different interlayer covalent bond chain angle.

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图 9 不同拉伸应变下具有层间共价键的双层石墨烯的面内声子态密度　(a) 层间共价键浓度为2.08%; (b) 层间共价键浓度为4.16%; (c) 层间共价键浓度为8.33%; (d) 层间共价键浓度为12.5%

Fig. 9. In-plane PDOS of bilayer graphene with interlayer covalent bonds under different tensile strains: (a) Interlayer covalent bond concentration of 2.08%; (b) interlayer covalent bond concentration of 4.16%; (c) interlayer covalent bond concentration of 8.33%; (d) interlayer covalent bond concentration 12.5% interlayer covalent bond concentration.

下载: 全尺寸图片幻灯片

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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