Thermal Transport in 2D Materials Using Tersoff Interatomic Potentials

Understanding thermal behavior in two dimensional (2D) materials is important for advancing nanoelectronics and thermoelectric applications, as these materials can exhibit exceptionally tunable thermal conductivities. Especially, emerging 2D materials like Silicene, Arsenene, Bismuthene and Antimonene are necessary as they find applications in a wide range of electronic and thermal devices. In this work we perform molecular dynamic simulations to understand thermal transport of these 2D nanomaterials and their corresponding nanotubes using equilibrium molecular dynamics with the Green-Kubo formalism. We utilize our in-house Tersoff models optimized against different polymorphs across local and global properties. Also, we present the impact of understanding the phonon dispersion predictions made by these models on thermal conductivities. This can greatly aid in optimizing better force-fields which in turn can create accurate surrogate models for inverse design of these thermal materials.