Thermal conductivity of silicon and carbon hybrid monolayers: a molecular dynamics study
L Wang and H Sun, JOURNAL OF MOLECULAR MODELING, 18, 4811-4818 (2012).
Thermal conductivities of graphene-like silicon and carbon hybrid nanostructures with silicon atom percentages varying from 0 % (graphene) to 100 % (silicene) are investigated using the reserve non-equilibrium molecular dynamic (RNEMD) method and Tersoff bond order potentials. The thermal conductivity of graphene is dramatically reduced with increasing silicon concentration, and the reduction appears to be related more to the topological structures formed than the amount of doped silicon atoms present. The reduction is collectively contributed to by reduced phonon group velocities (v), phonon free paths (l (a) ), and the specific heat capacity (c) of the material. For systems with high symmetry, thermal conductivity is mainly influenced by v and c. For systems with low symmetry, thermal conductivity is dominated by l (a) ; such materials are also more direction-dependent on thermal flux than highly symmetric materials.
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