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Title: High potential thermoelectric figure of merit in ternary La 3Cu 3X 4 (X = P, As, Sb and Bi) compounds

Abstract

Here, we investigate the thermoelectric properties of the relatively unexplored rare-earth ternary compounds La 3Cu 3X 4 (X= Bi, Sb, As, and P) using first principles electronic structure and Boltzmann transport calculations. These compounds, of which the La 3Cu 3Sb 4 and La 3Cu 3Bi 4 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 La 3Cu 3P 4 and La 3Cu 3As 4, 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.

Authors:
ORCiD logo [1];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1407795
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Pandey, Tribhuwan, and Parker, David S. High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds. United States: N. p., 2017. Web. doi:10.1038/s41598-017-14658-5.
Pandey, Tribhuwan, & Parker, David S. High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds. United States. doi:10.1038/s41598-017-14658-5.
Pandey, Tribhuwan, and Parker, David S. Fri . "High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds". United States. doi:10.1038/s41598-017-14658-5. https://www.osti.gov/servlets/purl/1407795.
@article{osti_1407795,
title = {High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds},
author = {Pandey, Tribhuwan and Parker, David S.},
abstractNote = {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.},
doi = {10.1038/s41598-017-14658-5},
journal = {Scientific Reports},
number = 1,
volume = 7,
place = {United States},
year = {2017},
month = {10}
}

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