Thermal Conductivity and Thermal Rectification in Graphene Nanoribbons: a Molecular Dynamics Study

Details Thermal Conductivity and Thermal Rectification in Graphene Nanoribbons: a Molecular Dynamics Study Thermal Conductivity and Thermal Rectification in Graphene Nanoribbons: a Molecular Dynamics Study

2010-08-07

arxiv.org/abs/1008.1300v1

Jiuning Hu, Xiulin Ruan, Yong P. Chen, Nano Lett. 9 (2009) 2730-2735

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

13 pages, 5 figures, slightly expanded from the published version on Nano Lett. with some additional notes

Scientific paper

10.1021/nl901231s

We have used molecular dynamics to calculate the thermal conductivity of symmetric and asymmetric graphene nanoribbons (GNRs) of several nanometers in size (up to ~4 nm wide and ~10 nm long). For symmetric nanoribbons, the calculated thermal conductivity (e.g. ~2000 W/m-K @400K for a 1.5 nm {\times} 5.7 nm zigzag GNR) is on the similar order of magnitude of the experimentally measured value for graphene. We have investigated the effects of edge chirality and found that nanoribbons with zigzag edges have appreciably larger thermal conductivity than nanoribbons with armchair edges. For asymmetric nanoribbons, we have found significant thermal rectification. Among various triangularly-shaped GNRs we investigated, the GNR with armchair bottom edge and a vertex angle of 30{\deg} gives the maximal thermal rectification. We also studied the effect of defects and found that vacancies and edge roughness in the nanoribbons can significantly decrease the thermal conductivity. However, substantial thermal rectification is observed even in the presence of edge roughness.

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