Chinese Physics B, Volume. 29, Issue 8, (2020)

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

Y Y Wu1,2,3, X L Zhu2,3, H Y Yang4, Z G Wang5, Y H Li1、†, and B T Wang2,3,6
Author Affiliations
  • 1School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000, China
  • 2Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China
  • 3Spallation Neutron Source Science Center, Dongguan 52808, China
  • 4School of Materials Science and Engineering, Hunan University of Science and Technology, Xiangtan 11201, China
  • 5Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000, China
  • 6Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan 03000, China
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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 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.

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    Y Y Wu, X L Zhu, H Y Yang, Z G Wang, Y H Li, B T Wang. First principles calculations on the thermoelectric properties of bulk Au2S with ultra-low lattice thermal conductivity[J]. Chinese Physics B, 2020, 29(8):

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    Paper Information

    Category: SPECIAL TOPIC – Phononics and phonon engineering

    Received: Mar. 30, 2020

    Accepted: --

    Published Online: Apr. 29, 2021

    The Author Email:

    DOI:10.1088/1674-1056/ab973c

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