Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO
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. Th...
| Autores: | , , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2021 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/264877 |
| Acceso en línea: | http://hdl.handle.net/10261/264877 |
| Access Level: | acceso abierto |
| Palabra clave: | Electronic structure Thermal conductivity Thermopower Transport phenomena Ab initio calculations Boltzmann theory |
| Sumario: | 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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