First principles investigation of the impact of symmetry and dimensionality on thermal transport

Symmetry and dimensionality reduction have a profound impact on lattice dynamics, phonon scattering and thermal transport. Here, we will present new insights developed from predictive first principles Boltzmann transport theory in 1D-Ba₃N and 2D-InSe and compare them with their bulk counterparts. In particular, for 1D materials new symmetry-based selection rules will be introduced and their effect on thermal conductivity will be assessed. Furthermore, the challenges related to thermal transport modelling in low dimensional materials will be discussed.