Tuning the thermal conductivity of graphene nanoribbons by edge passivation and isotope engineering: A molecular dynamics study

Abstract

Using classical molecular dynamics simulation, we have studied the effect of edge-passivation by hydrogen (H-passivation) and isotope mixture (with random or superlattice distributions) on the thermal conductivity of rectangular graphene nanoribbons (GNRs) (of several nanometers in size). We find that the thermal conductivity is considerably reduced by the edge H-passivation. We also find that the isotope mixing can reduce the thermal conductivities, with the superlattice distribution giving rise to more reduction than the random distribution. These results can be useful in nanoscale engineering of thermal transport and heat management using GNRs.