First-principles study of heat transport properties of graphene nanoribbons

We combine density-functional theory and the nonequilibrium Green's function method to study the thermal conductance of graphene nanoribbons with armchair and zigzag edges. Zigzag ribbons have higher thermal conductance than armchair ribbons of comparable widths due to an anisotropy in phonon d...

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Bibliographic Details
Published inarXiv.org
Main Authors Tan, Zhen Wah, Jian-Sheng, Wang, Chee Kwan Gan
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 04.08.2011
Subjects
Anisotropy
Atomic structure
Density functional theory
Dispersion
First principles
Graphene
Green's functions
Heat transfer
Low frequencies
Nanoribbons
Phonons
Physics - Mesoscale and Nanoscale Physics
Thermal conductivity
Transport properties
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Summary:We combine density-functional theory and the nonequilibrium Green's function method to study the thermal conductance of graphene nanoribbons with armchair and zigzag edges. Zigzag ribbons have higher thermal conductance than armchair ribbons of comparable widths due to an anisotropy in phonon dispersion for graphene nanoribbons: low-frequency bands in zigzag ribbons are more dispersive than those in armchair ribbons. The edges with and without hydrogen-passivation modify the atomic structure and ultimately influence the phonon thermal transport differently for the two ribbon types.
ISSN:2331-8422
DOI:10.48550/arxiv.1007.1831