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

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 at 400 K for a 1.5 nm × 5....

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Bibliographic Details
Published in:Nano letters 2009-07, Vol.9 (7), p.2730-2735
Main Authors: Hu, Jiuning, Ruan, Xiulin, Chen, Yong P
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Electric Conductivity
Electrochemistry
Exact sciences and technology
Fullerenes and related materials
diamonds, graphite
Graphite - chemistry
Graphite - classification
Materials science
Nanostructures - chemistry
Nanostructures - classification
Physics
Quantum Theory
Specific materials
Temperature
Thermal properties of condensed matter
Thermal properties of small particles, nanocrystals, nanotubes
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Summary: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 at 400 K for a 1.5 nm × 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° 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.
ISSN:1530-6984
1530-6992
DOI:10.1021/nl901231s