Full Band Monte Carlo Simulation of Thermal Transport Across Lateral Interface Between 2D Materials

We have presented a stochastic Monte Carlo algorithm parameterized with ab initio calculations to investigate the thermal transport across lateral interfaces between two-dimensional materials, with a focus on hexagonal boron nitride and Graphene heterostructures. Ab initio parameters are incorporated into the Monte Carlo simulation, enhancing the accuracy of thermal properties. The interface thermal conductance, temperature profiles, response times, and modal contributions of phonon modes in all transport regimes are theoretically studied. This research significantly contributes to our understanding of thermal properties at the nanoscale, providing essential insights for electronics and energy management applications.