Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States

TL;DR

This paper introduces a novel band engineering approach in bulk semiconductors that achieves low-dimensional transport and significantly enhances thermoelectric power factors, demonstrated through first-principles calculations on Fe2YZ Heusler compounds.

Contribution

It presents an original method to engineer band structures in bulk semiconductors for improved thermoelectric performance by exploiting highly-directional orbitals.

Findings

Power factors 4-5 times larger than classical thermoelectrics at room temperature.

Demonstration in Fe2YZ Heusler compounds using first-principles calculations.

The approach is generic and applicable to other materials.

Abstract

Thermoelectrics are promising to address energy issues but their exploitation is still hampered by low efficiencies. So far, much improvement has been achieved by reducing the thermal conductivity but less by maximizing the power factor. The latter imposes apparently conflicting requirements on the band structure: a narrow energy distribution and a low effective mass. Quantum confinement in nanostructures or the introduction of resonant states were suggested as possible solutions to this paradox but with limited success. Here, we propose an original approach to fulfill both requirements in bulk semiconductors. It exploits the highly-directional character of some orbitals to engineer the band-structure and produce a type of low-dimensional transport similar to that targeted in nanostructures, while retaining isotropic properties. Using first-principles calculations, the theoretical concept is demonstrated in Fe$_2$YZ Heusler compounds, yielding power factors 4-5 times larger than in classical thermoelectrics at room temperature. Our findings are totally generic and rationalize the search of alternative compounds with a similar behavior. Beyond thermoelectricity, these might be relevant also in the context of electronic, superconducting or photovoltaic applications.