Assessment of Thermal Transport Properties of Group-III Nitrides: A Classical Molecular Dynamics Study with Transferable Tersoff-Type Interatomic Potentials

In this study, by means of classical molecular dynamics simulations, we investigate the thermal-transport properties of hexagonal single-layer, zinc-blend, and wurtzite phases of $\mathrm{BN}$, $\mathrm{Al}\mathrm{N}$, and $\mathrm{Ga}\mathrm{N}$ crystals, which are very promising for the application and design of high-quality electronic devices. With this in mind, we generate fully transferable Tersoff-type empirical interatomic potential parameter sets by utilizing an optimization procedure based on particle-swarm optimization. The predicted thermal properties as well as the structural, mechanical, and vibrational properties of all materials are in very good agreement with existing experimental and first-principles data. The impact of isotopes on thermal transport is also investigated and between approximately $10$ and 50% reduction in phonon thermal transport with random isotope distribution is observed in $\mathrm{BN}$ and $\mathrm{Ga}\mathrm{N}$ crystals. Our investigation distinctly shows that the generated parameter sets are fully transferable and very useful in exploring the thermal properties of systems containing these nitrides.