储能科学与技术 ›› 2022, Vol. 11 ›› Issue (5): 1322-1330.doi: 10.19799/j.cnki.2095-4239.2021.0554

• 储能材料与器件 • 上一篇    下一篇

空位缺陷对单层石墨烯导热特性影响的分子动力学

熊良涛1(), 王继芬2(), 谢华清2, 章学来1()   

  1. 1.上海海事大学商船学院，上海 201306
    2.上海第二工业大学资源与环境工程学院，上海 201209
  • 收稿日期:2021-10-22 修回日期:2021-11-18 出版日期:2022-05-05 发布日期:2022-05-07
  • 通讯作者: 王继芬,章学来 E-mail:1063920501@qq.com;wangjifen@sspu.edu.cn;xlzhang@shmtu.edu.cn
  • 作者简介:熊良涛（1996—），男，硕士研究生，研究方向为二维材料的热输运特性，E-mail：1063920501@qq.com。
  • 基金资助:
    国家自然科学基金项目(51776116);国家自然科学基金重大项目(51590902)

Effect of vacancy defects on thermal conductivity of single-layer graphene by molecular dynamics

Liangtao XIONG1(), Jifen WANG2(), Huaqing XIE2, Xuelai ZHANG1()   

  1. 1.Merchant Marine College, Shanghai Maritime University, Shanghai 201306, China
    2.School of Resources and Environmental Engineering, Shanghai Polytechnic University, Shanghai 201209, China
  • Received:2021-10-22 Revised:2021-11-18 Online:2022-05-05 Published:2022-05-07
  • Contact: Jifen WANG, Xuelai ZHANG E-mail:1063920501@qq.com;wangjifen@sspu.edu.cn;xlzhang@shmtu.edu.cn

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摘要：

为研究缺陷对单层石墨烯(single-layer graphene，SLG)导热性能的影响，采用非平衡分子动力学(NEMD)方法，建立了不同缺陷类型包括单空位(single-vacancy，SV)和双空位(double-vacancy，DV)缺陷，缺陷浓度为0.1%～0.5%的SLG模型，并通过声子态密度图(PDOS)进行验证。基于此模型，以缺陷浓度和温度等作为变量条件，模拟模型在传热过程中的热导率。将不同缺陷类型的SLG热导率进行对比，结果表明，温度300 K时，随着缺陷浓度的增加热导率呈现急剧下降趋势，缺陷浓度达0.2%后，热导率下降趋势变缓。当SLG模型中DV缺陷浓度为0.3%时，温度从300 K升高到700 K，该模型在700 K时的热导率为144.5 W/(m·K)，热导率减小量仅为该模型在300 K时热导率的26.4%。因此表明受DV缺陷调制的SLG的热导率受温度的影响较小。该模拟研究可为微纳米尺度下SLG基器件的热管理应用提供理论参考。

关键词: 石墨烯, 温度, 分子动力学, 缺陷浓度, 热导率

Abstract:

A none-quilibrium molecular dynamics method was used to study the influence of defects on the thermal conductivity of single-layer graphene (SLG). The SLG model for different defect types includes single-vacancy and double-vacancy (DV) defects and establishes a defect concentration of 0.1%—0.5%. The model was verified using phonon density of states. Based on this model, defect concentration and temperature were adopted as variable conditions. Model thermal conductivity was simulated during the heat transfer process. The thermal conductivity of SLG for different defect types was compared, the results show that, at a temperature of 300 K, with increased defect concentration, the thermal conductivity of SLG decreases sharply. This trend of decreasing conductivity lessens when the defect ratio reaches 0.2%. When the DV defect concentration in SLG is 0.3%, thermal conductivity is 144.5 W/(m·K) for a temperature rise from 300 K to 700 K. The corresponding reduction in thermal conductivity is 26.4% of that at 300 K. Therefore, the thermal conductivity of SLG modulated by DV defects is less affected by temperature. The study provides a theoretical reference for the thermal management of real-world applications of SLG-based devices at micro- and nano-scales.

Key words: graphene, temperature, molecular dynamics, defect concentration, thermal conductivity

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