Lattice thermal conductivity of graphene nanostructures

Non-equilibrium molecular dynamics is used to investigate the heat current due to the atomic lattice vibrations in graphene nanoribbons and nanorings under a thermal gradient. We consider a wide range of temperature, nanoribbon widths up to 6 nm and the effect of moderate edge disorder. We find that...

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Bibliographic Details
Published in:Carbon (New York) 2018-02, Vol.127, p.64-69
Main Authors: Saiz-Bretín, M., Malyshev, A.V., Domínguez-Adame, F., Quigley, D., Römer, R.A.
Format: Article
Language:English
Subjects:
Effects
Graphene
Heat
Heat conductivity
Heat transfer
Hydrogen
Lattice thermal conductivity
Lattice vibration
Molecular dynamics
Nanostructure
Nanostructures
Temperature
Thermal conductivity
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Summary:Non-equilibrium molecular dynamics is used to investigate the heat current due to the atomic lattice vibrations in graphene nanoribbons and nanorings under a thermal gradient. We consider a wide range of temperature, nanoribbon widths up to 6 nm and the effect of moderate edge disorder. We find that narrow graphene nanorings can efficiently suppress the lattice thermal conductivity at low temperatures (∼100K), as compared to nanoribbons of the same width. Remarkably, rough edges do not appear to have a large impact on lattice energy transport through graphene nanorings while nanoribbons seem more affected by imperfections. Furthermore, we demonstrate that the effects of hydrogen-saturated edges can be neglected in these graphene nanostructures. Schematic view of a “square” graphene nanoring. The red (blue) area represents the hot (cold) contact where an amount of heat Δε is introduced (removed) in every time step of the NEMD simulation. [Display omitted]
ISSN:0008-6223
1873-3891
DOI:10.1016/j.carbon.2017.10.048