High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds

Pandey, Tribhuwan; Parker, David S.

doi:10.1038/s41598-017-14658-5

Title: High potential thermoelectric figure of merit in ternary La₃Cu₃X₄ (X = P, As, Sb and Bi) compounds

Journal Article · Fri Oct 27 00:00:00 EDT 2017 · Scientific Reports

DOI:https://doi.org/10.1038/s41598-017-14658-5· OSTI ID:1407795

^[1]; Parker, David S. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Here, we investigate the thermoelectric properties of the relatively unexplored rare-earth ternary compounds La₃Cu₃X₄ (X= Bi, Sb, As, and P) using first principles electronic structure and Boltzmann transport calculations. These compounds, of which the La₃Cu₃Sb₄ and La₃Cu₃Bi₄ compounds have previously been synthesized, are all predicted to semiconductors and present a wide range of band gaps varying from 0.23 eV (for the Bi compound) to 0.87 eV (for the P compound). We further find a mixture of light and heavy bands, which results in a high thermoelectric power factor. In addition we find that at high temperatures of 1000 K these compounds exhibit lattice thermal conductivity less than 1 W/m-K. The combination of low thermal conductivity and good transport properties results in a predicted ZT as high as ~1.5 for both La₃Cu₃P₄ and La₃Cu₃As₄, under high p-type doping. This predicted high performance makes these compounds promising candidates for high performance thermoelectric performance and thus merits further experimental investigation.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1407795

Journal Information:: Scientific Reports, Vol. 7, Issue 1; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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