Transport simulations in hierarchically disordered nanostructures for thermoelectric material design

TL;DR

This paper investigates how hierarchical nanostructuring affects thermoelectric performance by combining electronic and phonon transport simulations in nanocrystalline materials with nanopores.

Contribution

It introduces a theoretical approach to analyze electronic and phonon transport in hierarchically disordered nanostructures for thermoelectric applications.

Findings

Hierarchical disorder reduces thermal conductivity significantly.

Nanopores influence both electronic and phononic transport.

The combined simulation methods provide insights into optimizing thermoelectric materials.

Abstract

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 Greens Function method for electronic transport and Molecular Dynamics for phonon transport.