Many TCOs are limited as thermoelectrics by their long phonon mean free paths. We demonstrate the importance of computational analysis of lattice thermal conductivity for pinpointing which materials are effective targets for nanostructuring.
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 Bi2Te3 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 PbSb2O6-structured BaBi2O6 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, SrTiO3, 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.
Thermoelectric materials offer an unambiguous solution to the ever-increasing global demand for energy by harnessing the Seebeck effect to convert waste heat to electrical energy. Mixed-anion materials are ideal candidate...
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