Hachmioune, Sabrine; Ganose, Alex M; Sullivan, Michael B; Scanlon, David O; (2024) Exploring the Thermoelectric Potential of MgB4: Electronic Band Structure, Transport Properties, and Defect Chemistry. Chemistry of Materials , 36 (12) pp. 6062-6073. 10.1021/acs.chemmater.4c00584.

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Abstract

The demand for efficient and lightweight thermoelectric materials has surged due to their applications in electronics, wearable technology, and the aerospace industry. Conventional materials contain heavy, rare, and/or toxic elements, making them unsustainable for the future. This work presents a study of MgB4, a material that has not been studied as a thermoelectric material. We use advanced computational chemistry techniques, combining electronic structure calculations, lattice dynamics, and full defect chemistry analysis, to predict the thermoelectric figure of merit, ZT, across a range of carrier concentrations and temperatures in the theoretical p-type and n-type systems. The study suggests that p-type MgB4 is comparable to previously discovered Mg-based thermoelectrics under high-temperature conditions with a ZT of 0.47 at 1200 K. We also show that Ba-alloying up to 10% is a possible route toward improving thermoelectric performance as it increases the ZT to 0.66.

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