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

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.

6 pages, 2 figures

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• Boosting the power factor with resonant states: a model study
• Large enhancement of the thermoelectric power factor in disordered materials through resonant scattering
• Optoelectronic and transport properties of Fe2TiGe with the Tran-Blaha modified Becke-Johnson potential
• Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level