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• W2765320170 abstract "Abstract We investigate the thermoelectric properties of the relatively unexplored rare-earth ternary compounds La 3 Cu 3 X 4 (X = Bi, Sb, As, and P) using first principles electronic structure and Boltzmann transport calculations. These compounds, of which the La 3 Cu 3 Sb 4 and La 3 Cu 3 Bi 4 have previously been synthesized, are all predicted to be semiconductors and present a wide range of bandgaps varying from 0.24 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, as discussed in our previous study (Phys. Rev. B 95 (22), 224306, 2017) at high temperatures of 1000 K these compounds exhibit lattice thermal conductivity less than 1 W/mK. The combination of low thermal conductivity and good transport properties results in a predicted ZT as high as ~1.5 for both La 3 Cu 3 P 4 and La 3 Cu 3 As 4 , under high p-type doping. This predicted high performance makes these compounds promising candidates for high temperature thermoelectric applications and thus merits further experimental investigation." @default.
• W2765320170 created "2017-11-10" @default.
• W2765320170 creator A5001159769 @default.
• W2765320170 creator A5062629015 @default.
• W2765320170 date "2017-10-27" @default.
• W2765320170 modified "2023-09-26" @default.
• W2765320170 title "High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds" @default.
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• W2765320170 doi "https://doi.org/10.1038/s41598-017-14658-5" @default.
• W2765320170 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5660201" @default.
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