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… Click to show full 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 provided the basis for its further experimental studies. Our results indicate that the highly twofold degeneracy of the bands appear at the Γ point in Brillouin zone, resulting in a high Seebeck coefficient. Besides, Au2S exhibits an ultra-low lattice thermal conductivity (~0.88 Wm-1K-1 at 700 K). At 700 K, the ZT value of the optimal p-type doping was close to 1.76, which was 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.
               
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