Decoupling electronic transport properties: A combined physical and chemical pressure approach for boosting thermoelectric performance in skutterudites
Decoupling the interdependence between the Seebeck coefficient and electrical conductivity represents one of the primary challenges in optimizing thermoelectric materials. While pressure has been recognized as a powerful tool for modifying the properties of materials, the combination of physical and...
| Autores: | , , , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2025 |
| País: | España |
| Institución: | Universidad de Sevilla (US) |
| Repositorio: | idUS. Depósito de Investigación de la Universidad de Sevilla |
| OAI Identifier: | oai:idus.us.es:11441/182068 |
| Acceso en línea: | https://hdl.handle.net/11441/182068 https://doi.org/10.1016/j.mtphys.2025.101912 |
| Access Level: | acceso abierto |
| Palabra clave: | Thermoelectrics Chemical pressure Hydrostatic pressure Empty and filled skutterudites First-principles calculations |
| Sumario: | Decoupling the interdependence between the Seebeck coefficient and electrical conductivity represents one of the primary challenges in optimizing thermoelectric materials. While pressure has been recognized as a powerful tool for modifying the properties of materials, the combination of physical and chemical pressure as a strategy to enhance thermoelectric performance has not been explored yet. Our investigation reveals that the impact of hydrostatic pressure on pristine CoSb3 induces an increase in the band gap and a direct-to-indirect band transition around 6 GPa, significantly enhancing the Seebeck coefficient (). Concomitantly, pressure decreases the electrical conductivity and increases the lattice thermal conductivity, reducing the thermoelectric figure of merit . A way to increase thermoelectric efficiency is to combine chemical pressure, via Ca-filling, with physical pressure in Ca-filled CoSb3. This new strategy results in a remarkable enhancement of the power factor, attributed to an increase in both and electrical conductivity. Indeed, the substantial boost in the power factor effectively compensates for the pressure-induced increase in lattice thermal conductivity, resulting in a net improvement. |
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