Tuning thermal conductivity of bilayer graphene by inter-layer sp3 bonding: A molecular dynamics study

Abstract

Using nonequilibrium molecular dynamics simulations, the effect of inter-layer sp3 bonding on the thermal conductivity of bilayer graphene were investigated. Up to 5% fractions of randomly distributed inter-layer sp3 bonds, lead to considerable decreases in the thermal conductivity of bilayer graphene, up to 70%. Phonon power spectrum calculations revealed the strong influence of sp3 inter-layer bonds—compared to weak effect of inter-layer Lennard-Jones interactions—on the thermal transport of the system. These measurements propose the application of the inter-layer sp3 bonding in designing nanoscale devices with tunable thermal conductivities.