https://doi.org/10.1140/epjb/s10051-025-01006-0
Research - Condensed Matter
Unveiling the thermoelectric potential of KBaBi: a dive into high-temperature stability and thermoelectric performance
1
Department of Physics, Yantai University, 264005, Yantai, People’s Republic of China
2
State Key Laboratory of Low-Dimensional Quantum Physics, Department of Physics, Tsinghua University, 100084, Beijing, People’s Republic of China
3
Frontier Science Center for Quantum Information, 100084, Beijing, People’s Republic of China
Received:
16
May
2025
Accepted:
18
July
2025
Published online:
11
September
2025
We systematically investigate the mechanical, electronic, and thermoelectric properties of the half-Heusler compound KBaBi using first-principles methods, including self-consistent phonon theory and the Boltzmann transport equation. Our results demonstrate that KBaBi maintains good thermal and mechanical stability at elevated temperatures. Importantly, this study incorporates higher-order anharmonic effects, especially four-phonon scattering, which are manifestations of nonlinear lattice dynamics. These nonlinear interactions drastically suppress the lattice thermal conductivity, reducing it to as low as 0.49 Wm
K at 800K. For electronic transport, we account for multiple scattering mechanisms to determine carrier relaxation times with improved accuracy. High band degeneracy near the valence band maximum leads to a large Seebeck coefficient under p-type doping. A peak dimensionless figure of merit zT of 3.22 is achieved at 800 K, highlighting KBaBi as a promising thermoelectric material with strong nonlinear phonon-limited thermal transport behavior.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjb/s10051-025-01006-0.
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Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
