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BaBi2O6: A promising n-type thermoelectric oxide with the pbsb2o6crystal structure

DOI: 10.1021/acs.chemmater.1c02164 DOI Help

Authors: Kieran B. Spooner (University College London) , Alex M. Ganose (Imperial College London; University College London; Diamond Light Source) , W. W. Winnie Leung (University College London) , John Buckeridge (London South Bank University; University College London) , Benjamin A. D. Williamson (Norwegian University of Science and Technology (NTNU)) , Robert G. Palgrave (University College London) , David O. Scanlon (University College London; Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Chemistry Of Materials , VOL 12

State: Published (Approved)
Published: September 2021

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 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.

Journal Keywords: Oxides; Lattices; Energy; Defects; Electrical conductivity

Subject Areas: Materials, Chemistry, Energy

Technical Areas:

Added On: 08/09/2021 14:50

Discipline Tags:

Quantum Materials Earth Sciences & Environment Sustainable Energy Systems Energy Climate Change Physical Chemistry Energy Materials Chemistry Materials Science Thermoelectrics Chemical Engineering Engineering & Technology

Technical Tags: