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.

arXiv comment6 pages, 2 figures

References in corpus (10)

• BoltzTraP. A code for calculating band-structure dependent quantities
• A More Accurate Generalized Gradient Approximation for Solids
• Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
• A high-mobility two-dimensional electron gas at the heteroepitaxial spinel/perovskite complex oxide interface of γ-Al2O3/SrTiO3
• Electronic Structure, Local Moments and Transport in Fe_2VAl
• Resonant States in the Electronic Structure of the High Performance Thermoelectrics AgPb${}_{m}SbTe$_{2+m}$ ; The Role of Ag-Sb Microstructures
• High three dimensional thermoelectric performance from low dimensional bands
• Electronic and thermoelectric properties of Fe2VAl: The role of defects and disorder
• Muonium as a hydrogen analogue in silicon and germanium; quantum effects and hyperfine parameters
• Electronic Structure and Charge Dynamics of Huesler Alloy Fe2TiSn Probed by Infrared and Optical Spectroscopy

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