BaBi₂O₆: A Promising n-Type Thermoelectric Oxide with the PbSb₂O₆ Crystal Structure

Thermoelectric materials offer the possibility of enhanced energy efficiency due to waste heat scavenging. Based on their high-temperature stability and ease synthesis, efficient oxide-based thermoelectrics remain a tantalizing research goal; however, current performance is significantly lower than industry standards such as Bi2Te3 PbTe. Among oxide studied thus far, development n-type thermoelectric oxides has fallen behind that p-type oxides, primarily limitations overall dimensionless figure merit, or ZT, by large lattice thermal conductivities. In this article, we propose simple strategy based chemical intuition discover thermoelectrics. Using state-of-the-art calculations, demonstrate PbSb2O6-structured BaBi2O6 represents novel structural motif for materials, with predicted ZT 0.17–0.19. We then suggest two methods enhance up 0.22, par best earth-abundant at around 600 K, SrTiO3, which been much more heavily researched. Our analysis factors govern electronic phononic scattering in system provides blueprint optimizing beyond perfect crystal approximation.