Molecular dynamics simulation of the thermal conductivity of shorts strips of graphene and silicene: a comparative study

TY Ng and JJ Yeo and ZS Liu, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 9, 105-114 (2013).

DOI: 10.1007/s10999-013-9215-0

Classical non-equilibrium molecular dynamics is employed to model short- strips of single-layered materials consisting of either carbon (graphene) or silicon (silicene) atoms. Both materials are modeled using their respective parameterizations of the Tersoff potential, and their thermal conductivities are then determined through non-equilibrium molecular dynamics. The present results indicate that both materials experienced increasing thermal conductivities as length increased, and graphene had far more rapid increases than silicene. Both armchair and zigzag chiralities in silicene has significant differences in thermal conductivities but not in graphene. Graphene possesses significantly higher thermal conductivities than silicene at every length scale and chirality, and this is found to be attributed to the fewer excitable phonon frequencies, as shown through the vibrational density of states.

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