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Impact of Crystal Structure on the Thermoelectric Properties of n-Type SrTiO3
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DOI：10.1039/D5YA00105F.png)
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Abstract
En 中文
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.
Keywords:
thermoelectric
SrTiO3
perovskite
lattice thermal conductivity
zT
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4.3
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566
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1.4K
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