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

摘要

Using classical molecular dynamics simulation, we have studied the effect ofedge-passivation by hydrogen (H-passivation) and isotope mixture (with randomor supperlattice distributions) on the thermal conductivity of rectangulargraphene nanoribbons (GNRs) (of several nanometers in size). We found that thethermal conductivity is considerably reduced by the edge H-passivation. We alsofind that the isotope mixing can reduce the thermal conductivities, with thesupperlattice distribution giving rise to more reduction than the randomdistribution. These results can be useful in nanoscale engineering of thermaltransport and heat management using GNRs.