Spooner, KB; Ganose, AM; Leung, WWW; Buckeridge, J; Williamson, BAD; Palgrave, RG; Scanlon, DO; (2021) BaBi₂O₆: A Promising n-Type Thermoelectric Oxide with the PbSb₂O₆ Crystal Structure. Chemistry of Materials , 33 (18) pp. 7441-7456. 10.1021/acs.chemmater.1c02164.

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Abstract

Thermoelectric materials offer the possibility of enhanced energy efficiency due to waste heat scavenging. Based on their high-temperature stability and ease of synthesis, efficient oxide-based thermoelectrics remain a tantalizing research goal; however, their current performance is significantly lower than the industry standards such as Bi_{2}Te_{3} and PbTe. Among the oxide thermoelectrics studied thus far, the development of n-type thermoelectric oxides has fallen behind that of p-type oxides, primarily due to limitations on the overall dimensionless figure of merit, or ZT, by large lattice thermal conductivities. In this article, we propose a simple strategy based on chemical intuition to discover enhanced n-type oxide thermoelectrics. Using state-of-the-art calculations, we demonstrate that the PbSb_{2}O_{6}-structured BaBi_{2}O_{6} represents a novel structural motif for thermoelectric materials, with a predicted ZT of 0.17–0.19. We then suggest two methods to enhance the ZT up to 0.22, on par with the current best earth-abundant n-type thermoelectric at around 600 K, SrTiO_{3}, which has been much more heavily researched. Our analysis of the factors that govern the electronic and phononic scattering in this system provides a blueprint for optimizing ZT beyond the perfect crystal approximation.

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