Electronic transport simulations in materials with embedded nano-inclusions for enhanced thermoelectric power factors

Nanostructured thermoelectric materials have shown the potential to provide much larger thermoelectric performance compared to pristine materials. In this work we perform Non-Equilibrium Green’s Function electronic transport simulations to study thermoelectric transport through 2D materials with embedded nanoinclusions. The goal is to optimize the conditions that improve the power factor, to complement the reduction in the thermal conductivity caused by the nanoinclusions. We find that optimal designs can be achieved, in which the power factor is resilient, or even improved compared to pristine materials. We discuss in addition the influence of variability in the geometry and location of the nanoinclusions on the power factor, the influence of the non-uniform dopant distribution in the power factor in these materials, and finally we compare the possibility of achieving energy filtering in such materials compared to energy filtering in superlattices.