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

doi:10.1088/1674-1056/28/1/016501

中国物理B ›› 2019, Vol. 28 ›› Issue (1): 16501-016501.doi: 10.1088/1674-1056/28/1/016501

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

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

Caiyun Wang(王彩云), Shuang Lu(鲁爽), Xiaodong Yu(于晓东), Haipeng Li(李海鹏)

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

收稿日期:2018-08-31 修回日期:2018-10-13 出版日期:2019-01-05 发布日期:2019-01-05
通讯作者: Haipeng Li E-mail:haipli@cumt.edu.cn
基金资助:
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).

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

Received:2018-08-31 Revised:2018-10-13 Online:2019-01-05 Published:2019-01-05
Contact: Haipeng Li E-mail:haipli@cumt.edu.cn
Supported by:
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).

摘要/Abstract

摘要：

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.

关键词: graphene nanoribbons (GNRs), thermal conductivity, phonon spectrum, surface functionalization, molecular dynamics simulations

Abstract:

Key words: graphene nanoribbons (GNRs), thermal conductivity, phonon spectrum, surface functionalization, molecular dynamics simulations

中图分类号: (Thermal properties of graphene)

65.80.Ck

63.20.kp (Phonon-defect interactions) 44.10.+i (Heat conduction) 02.70.Ns (Molecular dynamics and particle methods)

王彩云, 鲁爽, 于晓东, 李海鹏. Alkyl group functionalization-induced phonon thermal conductivity attenuation in graphene nanoribbons[J]. 中国物理B, 2019, 28(1): 16501-016501.

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[J]. Chin. Phys. B, 2019, 28(1): 16501-016501.

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

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