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

TL;DR

This study uses molecular dynamics simulations to explore how edge passivation and isotope engineering influence the thermal conductivity of graphene nanoribbons, revealing methods to control heat transport at the nanoscale.

Contribution

It demonstrates how edge hydrogen passivation and isotope distribution can significantly reduce thermal conductivity in graphene nanoribbons, offering new strategies for thermal management.

Findings

Edge passivation reduces thermal conductivity.

Isotope mixing further decreases thermal conductivity.

Superlattice distribution causes more reduction than random.

Abstract

Using classical molecular dynamics simulation, we have studied the effect of edge-passivation by hydrogen (H-passivation) and isotope mixture (with random or supperlattice distributions) on the thermal conductivity of rectangular graphene nanoribbons (GNRs) (of several nanometers in size). We found 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 supperlattice 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.