Abstract
We compare the effectiveness of functionalization on the edge with that on the basal plane of graphene in enhancing interfacial thermal transport between polyethylene and graphene using an atomistic Green's function method. Harmonic interatomic force constants needed for the method are derived from the density-functional theory to provide a first-principles estimate of thermal conductance comparison. Computations reveal the thermal conductance for the edge functionalization to be 75% higher relative to the basal plane case at 300 K. Polarization specific transmission calculations are used to provide understanding of these differences.
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