Impact of Crystal Structure on the Thermoelectric Properties of n-Type SrTiO3

Abstract

We present a detailed first-principles study of the electrical and thermal transport, and the thermoelectric figure of merit zT , of the oxide perovskite SrTiO3 in the orthorhombic Pnma, tetragonal I4/mcm and cubic Pm-3m phases. Analysis of the lattice thermal conductivity shows that the “particle-like” contribution, κ_p is highest in the Pm-3m phase due to larger phonon group velocities. We also find that all three phases show significant heat transport through glass-like intraband tunnelling. On the other hand, we predict the cubic and orthorhombic phases to show superior n-type conductivity, due to significantly stronger polar-optic phonon scattering and shorter electron lifetimes in the tetragonal phase. Due to its superior electrical properties, we predict that the Pm-3m phase will attain a 25% larger high-temperature zT than the I4/mcm phase, while we predict the best zT can be obtained for the Pnma phase due to its favourable electrical properties and low κ_latt. This work provides new insight into the impact of structure type on the thermoelectric performance of oxide perovskites, and indicates targeting particular structure types, e.g. through chemical doping, could provide a facile route to optimising the zT of SrTiO3 and related systems.

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Article information

Article type
Paper
Submitted
16 Apr 2025
Accepted
18 Aug 2025
First published
19 Aug 2025
This article is Open Access
Creative Commons BY license

Energy Adv., 2025, Accepted Manuscript

Impact of Crystal Structure on the Thermoelectric Properties of n-Type SrTiO3

A. Khan, J. Flitcroft and J. Skelton, Energy Adv., 2025, Accepted Manuscript , DOI: 10.1039/D5YA00105F

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