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Chin. Phys. B, 2019, Vol. 28(1): 016501    DOI: 10.1088/1674-1056/28/1/016501

Alkyl group functionalization-induced phonon thermal conductivity attenuation in graphene nanoribbons

Caiyun Wang(王彩云)1, Shuang Lu(鲁爽)2, Xiaodong Yu(于晓东)2, Haipeng Li(李海鹏)2,3
1 Editorial Board of Journal of CUMT, China University of Mining and Technology, Xuzhou 221008, China;
2 School of Physical Science and Technology, China University of Mining and Technology, Xuzhou 221116, China;
3 Department of Mechanical Engineering, University of Colorado at Boulder, Boulder, CO 80309, USA

We calculated the room-temperature phonon thermal conductivity and phonon spectrum of alkyl group-functionalized zigzag graphene nanoribbons (ZGNRs) with molecular dynamics simulations. The increase in both chain length and concentration of alkyl groups caused remarkable reduction of phonon thermal conductivity in functionalized ZGNRs. Phonon spectra analysis showed that functionalization of ZGNR with alkyl functional groups induced phonon-structural defect scattering, thus leading to the reduction of phonon thermal conductivity of ZGNR. Our study showed that surface functionalization is an effective routine to tune the phonon thermal conductivity of GNRs, which is useful in graphene thermal-related applications.

Keywords:  graphene nanoribbons (GNRs)      thermal conductivity      phonon spectrum      surface functionalization      molecular dynamics simulations  
Received:  31 August 2018      Revised:  13 October 2018      Published:  05 January 2019
PACS:  65.80.Ck (Thermal properties of graphene) (Phonon-defect interactions)  
  44.10.+i (Heat conduction)  
  02.70.Ns (Molecular dynamics and particle methods)  

Project supported by the National Natural Science Foundation of China (Grant No. 11504418), China Scholarship Council Scholarship Program (Grant No. 201706425053), and the Fundamental Research Funds for the Central Universities of China (Grant No. 2015XKMS075).

Corresponding Authors:  Haipeng Li     E-mail:

Cite this article: 

Caiyun Wang(王彩云), Shuang Lu(鲁爽), Xiaodong Yu(于晓东), Haipeng Li(李海鹏) Alkyl group functionalization-induced phonon thermal conductivity attenuation in graphene nanoribbons 2019 Chin. Phys. B 28 016501

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