Abdelakader, Alleg and Ahmed, Benamara and Noureddine, Moulay and Mokhtar, Berrahal and Abdelhalim, Zoukel and Omar, Mansour and Djillali, Bensaid and Yahia, Azzaz and Al-Douri, Y. (2024) Theoretical investigations of electronic, thermodynamic and thermoelectric properties of filled skutterudites ThFe4P12 and CeFe4P12 using DFT calculations. Solid State Communications, 380. p. 115435. ISSN 0038-1098, DOI https://doi.org/10.1016/j.ssc.2024.115435.
Full text not available from this repository.Abstract
The structural, mechanical, electrical, thermodynamic and thermoelectric properties of CeFe4P12 and ThFe4- P12employing first -principles calculations together with semi -classical Boltzmann Transport equations are investigated. It has been firmly proved that these materials fall within the category of semiconductors. The existence of band gap energies measuring 0.436 eV and 0.52 eV, respectively, supports the basis for this classification. Both materials are stable in terms of mechanics and dynamics. The Seebeck coefficient for ThFe4P12 is 762 V/K, while CeFe4P12 is 667 V/K at ambient temperature. For both materials, the electrical conductivity is on order, 106 S/m. The highest recorded figure of merit values for both materials is 0.14 for ThFe4P12and 0.10 for CeFe4P12at 900 K. Therefore, the theoretical findings provide a strong justification for future experimental investigations.
| Item Type: | Article |
|---|---|
| Funders: | UNSPECIFIED |
| Uncontrolled Keywords: | Thermoelectric; Skutterudites |
| Subjects: | Q Science > Q Science (General) Q Science > QC Physics |
| Divisions: | Deputy Vice Chancellor (Research & Innovation) Office > Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 11 Nov 2024 04:47 |
| Last Modified: | 11 Nov 2024 04:47 |
| URI: | http://eprints.um.edu.my/id/eprint/45745 |
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