Predicting Phonon Thermal Transport in Two-Dimensional Graphene-Boron Nitride Superlattices at the Short-Period Limit

Two-dimensional superlattices are promising alternatives to traditional semiconductors for manufacturing power-dissipating devices with enhanced thermal and electronic properties. The goal of this work is to investigate the influence of the superlattice secondary periodicity and atomic interface orientation on the phonon properties and thermal conductivity of two-dimensional superlattices of graphene and boron nitride. We have employed harmonic lattice dynamics to predict the phonon group velocities and specific heats, and molecular dynamics to extract the relaxation times from normal mode analysis in the frequency domain. Density functional perturbation theory is applied to validate the phonon dispersion curves. The Boltzmann transport equation under single relaxation time approximation is then used to predict the thermal conductivities of the superlattices in the zigzag and armchair orientations with periodicities between one and five. Our results showed that the thermal conductivities increased by 15.68% when reducing the superlattice period from two to one. In addition, thermal conductivities parallel to the interface increase by 20.15% when switching the orientation from armchair to zigzag.