Baker, J. L. and Kanchana, V. and et al, .
(2021)
Pressure-Induced Enhancement of Thermoelectric Figure of Merit and Structural Phase Transition in TiNiSn.
The Journal of Physical Chemistry Letters, 12 (3).
pp. 1046-1051.
ISSN 1948-7185
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Abstract
Half-Heusler thermoelectric materials are potential candidates for high thermoelectric efficiency. We report high-pressure thermoelectric and structural property measurements, density functional theory calculations on the half-Heusler material TiNiSn, and an increase of 15% in the relative dimensionless figure of merit, ZT, around 3 GPa. Thermal and electrical properties were measured utilizing a specialized sample cell assembly designed for the Paris-Edinburgh large-volume press to a maximum pressure of 3.5 GPa. High-pressure structural measurements performed up to 50 GPa in a diamond-anvil cell indicated the emergence of a new high-pressure phase around 20 GPa. A first-principles structure search performed using an ab initio random structure search approach identified the high-pressure phase as an orthorhombic type, in good agreement with the experimental results.
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