Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO

Farris, Roberta;Ricci, Francesco;Casu, Giulio;Dahliah, Diana;Fiorentini, Vincenzo;et.al.
(2021) Physical Review Materials — Vol. 5, n° 12, p. 125406 (2021)

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  • Farris, Robertaorcid-logoDipartimento di Fisica, Università of Cagliari, Cittadella Universitaria, I-09042 Monserrato (CA), Italy
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  • Ricci, FrancescoUCLouvain
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  • Casu, Giulioorcid-logoDipartimento di Fisica, Università of Cagliari, Cittadella Universitaria, I-09042 Monserrato (CA), Italy
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  • Dahliah, DianaUCLouvain
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  • Hautier, GeoffroyUCLouvain
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  • Rignanese, Gian-Marcoorcid-logoUCLouvain
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  • Fiorentini, Vincenzoorcid-logoDipartimento di Fisica, Università of Cagliari, Cittadella Universitaria, I-09042 Monserrato (CA), Italy
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Abstract
We report a giant thermoelectric figure of merit ZT (up to six at 1100 K) in n-doped lanthanum oxysulphate LaSO. Thermoelectric coefficients are computed from ab initio bands within Bloch-Boltzmann theory in an energy-, chemical potential-, and temperature-dependent relaxation time approximation. The lattice thermal conductivity is estimated from a model employing the ab initio phonon and Grüneisen-parameter spectrum. The main source of the large ZT is the significant power factor which correlates with a large band complexity factor. We also suggest a possible n-type dopant for the material based on ab initio calculations.
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Farris, R., Ricci, F., Casu, G., Dahliah, D., Hautier, G., Rignanese, G.-M., & Fiorentini, V. (2021). Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO. Physical Review Materials, 5(12), 125406. https://doi.org/10.1103/physrevmaterials.5.125406 (Original work published 2021)