Transport simulations in hierarchically disordered nanostructures for thermoelectric material design

Hierarchically nanostructured materials, where disorder is introduced in various length scales (at the atomic scale, the nanoscale, and the mesoscale) is one of the most promising directions to achieve extremely low thermal conductivities and improve thermoelectric performance. Here we theoretically investigate one such system, a nanocrystalline material with nanopores that are introduced between the crystalline regions. We use the Nonequilibrium Green's Function method for electronic transport and Molecular Dynamics for phonon transport.