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Excellent thermoelectric performance of Fe2NbAl alloy induced by strong crystal anharmonicity and high band degeneracy.
- Source :
- NPJ Quantum Materials; 8/13/2024, Vol. 9 Issue 1, p1-10, 10p
- Publication Year :
- 2024
-
Abstract
- Full-Heusler alloys with earth-abundant elements exhibit high mechanical strength and favorable electrical transport behavior, but their high intrinsic lattice thermal conductivity limits potential thermoelectric application. Here, the thermoelectric transport properties of Fe-based Full-Heusler Fe<subscript>2</subscript>MAl (M = V, Nb, Ta) alloys are comprehensively investigated utilizing density functional theory. The results suggest that Fe<subscript>2</subscript>NbAl exhibits exceptionally low lattice thermal conductivity due to low phonon velocities and weakly bound Nb atoms. In Fe<subscript>2</subscript>NbAl, the underbonding of the Nb atoms leads large Grüneisen parameters and high anharmonic scattering rates of low-frequency acoustic phonon. Meanwhile, the high band degeneracy and large electrical conductivity lead to a maximum p-type power factor of 255.6 μW·K<superscript>−2</superscript>·cm<superscript>−1</superscript> at 900 K. The combination of low lattice thermal conductivity and favorable electrical transport properties leads a maximum p-type dimensionless figure of merit of 1.7. Our work indicates Fe<subscript>2</subscript>NbAl, as a low-cost, environmentally friendly, is a potential high-performance p-type thermoelectric material. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 23974648
- Volume :
- 9
- Issue :
- 1
- Database :
- Complementary Index
- Journal :
- NPJ Quantum Materials
- Publication Type :
- Academic Journal
- Accession number :
- 179039498
- Full Text :
- https://doi.org/10.1038/s41535-024-00671-1