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First principles calculations on the thermoelectric properties of bulk Au2S with ultra-low lattice thermal conductivity.
- Source :
-
Chinese Physics B . Jan2020, Vol. 29 Issue 2, p1-7. 7p. - Publication Year :
- 2020
-
Abstract
- Sulfide nanocrystals and their composites have shown great potential in the thermoelectric (TE) field due to their extremely low thermal conductivity. Recently a solid and hollow metastable Au2S nanocrystalline has been successfully synthesized. Herein, we study the TE properties of this bulk Au2S by first-principles calculations and semiclassical Boltzmann transport theory, which provides the basis for its further experimental studies. Our results indicate that the highly twofold degeneracy of the bands appears at the Γ point in the Brillouin zone, resulting in a high Seebeck coefficient. Besides, Au2S exhibits an ultra-low lattice thermal conductivity (∼ 0.88 W⋅m−1⋅K−1 at 700 K). At 700 K, the thermoelectric figure of merit of the optimal p-type doping is close to 1.76, which is higher than 0.8 of ZrSb at 700 K and 1.4 of PtTe at 750 K. Our work clearly demonstrates the advantages of Au2S as a TE material and would greatly inspire further experimental studies and verifications. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 16741056
- Volume :
- 29
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- Chinese Physics B
- Publication Type :
- Academic Journal
- Accession number :
- 145170662
- Full Text :
- https://doi.org/10.1088/1674-1056/ab973c