First principles calculations on the thermoelectric properties of bulk Au2S with ultra-low lattice t

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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 F 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.
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