Thermal transport properties of defective graphene： A molecular dynamics investigation

doi:10.1088/1674-1056/23/10/106501

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.

Keywords: thermal conductivity vacancy defect graphene molecular dynamics simulation

Received: 26 September 2013
Revised: 10 April 2014
Accepted manuscript online:

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

Fund: 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).

Corresponding Authors: Lu Yu
E-mail: fzluyu@163.com

About author: 65.80.Ck; 63.22.Rc; 63.20.kp; 31.15.xv

Cite this article:

Yang Yu-Lin (杨宇霖), Lu Yu (卢宇) Thermal transport properties of defective graphene： A molecular dynamics investigation 2014 Chin. Phys. B 23 106501


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