Predicting Phonon Transport in Two-Dimensional Boron Nitride-Graphene Superlattices

The synthesis of boron nitride (BN) - graphene hybrid materials is now a reality that has opened opportunities for creation of new nanostructures with enhanced mechanical, electronic and thermal properties, of particular interest for nanoelectronics applications. Properties of these materials are still not well understood, and modelling approaches are needed to support engineering design of these novel nanostructures. In this work, we study thermal transport in BN-graphene superlattices from a phonon transport perspective. We predict phonon properties (phonon group velocities and phonon lifetimes) using normal mode analysis based on phonon spectral energy density (SED) in these superlattices, with especial emphasis on the role of the orientation of the atoms at the BN - graphene interfaces. We consider various superlattices compositions with two highly symmetric orientation, i.e., zig-zag and armchair. Our results show that phonon group velocities are higher for the zig-zag interface orientation. We also found that phonon modes at small frequencies are more sensitive to the superlattice configurations.