›› 2014, Vol. 23 ›› Issue (10): 106501-106501.doi: 10.1088/1674-1056/23/10/106501

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Thermal transport properties of defective graphene： A molecular dynamics investigation

杨宇霖a, 卢宇b c   

  1. a School of Opto-electronic and Communication Engineering, Xiamen University of Technology, Xiamen 361024, China;
    b College of Physics and Energy, Fujian Normal University, Fuzhou 350007, China;
    c Department of Information Technology, Concord University College, Fuzhou 350007, China
  • 收稿日期:2013-09-26 修回日期:2014-04-10 出版日期:2014-10-15 发布日期:2014-10-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 51202032), the National Key Project for Basic Research of China (Grant No. 2011CBA00200), the Natural Science Foundation of Fujian Province, China (Grant Nos. 2012J01004 and 2013J01009), and the Funds from the Fujian Provincial Education Bureau, China (Grant No. GA12064).

Thermal transport properties of defective graphene： A molecular dynamics investigation

Yang Yu-Lin (杨宇霖)a, Lu Yu (卢宇)b c   

  1. a School of Opto-electronic and Communication Engineering, Xiamen University of Technology, Xiamen 361024, China;
    b College of Physics and Energy, Fujian Normal University, Fuzhou 350007, China;
    c Department of Information Technology, Concord University College, Fuzhou 350007, China
  • Received:2013-09-26 Revised:2014-04-10 Online:2014-10-15 Published:2014-10-15
  • Contact: Lu Yu E-mail:fzluyu@163.com
  • About author:65.80.Ck; 63.22.Rc; 63.20.kp; 31.15.xv
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 51202032), the National Key Project for Basic Research of China (Grant No. 2011CBA00200), the Natural Science Foundation of Fujian Province, China (Grant Nos. 2012J01004 and 2013J01009), and the Funds from the Fujian Provincial Education Bureau, China (Grant No. GA12064).

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摘要： In this work the thermal transport properties of graphene nanoribbons with randomly distributed vacancy defects are investigated by the reverse non-equilibrium molecular dynamics method. We find that the thermal conductivity of the graphene nanoribbons decreases as the defect coverage increases and is saturated in a high defect ratio range. Further analysis reveals a strong mismatch in the phonon spectrum between the unsaturated carbon atoms in 2-fold coordination around the defects and the saturated carbon atoms in 3-fold coordination, which induces high interfacial thermal resistance in defective graphene and suppresses the thermal conductivity. The defects induce a complicated bonding transform from sp2 to hybrid sp-sp2 network and trigger vibration mode density redistribution, by which the phonon spectrum conversion and strong phonon scattering at defect sites are explained. These results shed new light on the understanding of the thermal transport behavior of graphene-based nanomaterials with new structural configurations and pave the way for future designs of thermal management phononic devices.

关键词: thermal conductivity, vacancy defect, graphene, molecular dynamics simulation

Abstract: In this work the thermal transport properties of graphene nanoribbons with randomly distributed vacancy defects are investigated by the reverse non-equilibrium molecular dynamics method. We find that the thermal conductivity of the graphene nanoribbons decreases as the defect coverage increases and is saturated in a high defect ratio range. Further analysis reveals a strong mismatch in the phonon spectrum between the unsaturated carbon atoms in 2-fold coordination around the defects and the saturated carbon atoms in 3-fold coordination, which induces high interfacial thermal resistance in defective graphene and suppresses the thermal conductivity. The defects induce a complicated bonding transform from sp2 to hybrid sp-sp2 network and trigger vibration mode density redistribution, by which the phonon spectrum conversion and strong phonon scattering at defect sites are explained. These results shed new light on the understanding of the thermal transport behavior of graphene-based nanomaterials with new structural configurations and pave the way for future designs of thermal management phononic devices.

Key words: thermal conductivity, vacancy defect, graphene, molecular dynamics simulation

中图分类号:  (Thermal properties of graphene)

  • 65.80.Ck
63.22.Rc (Phonons in graphene) 63.20.kp (Phonon-defect interactions) 31.15.xv (Molecular dynamics and other numerical methods)