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

doi:10.1088/1674-1056/ab973c

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.

Keywords: first principles calculation thermodynamic transport properties

Received: 30 March 2020
Revised: 26 May 2020
Accepted manuscript online:

PACS:	72.15.Jf	(Thermoelectric and thermomagnetic effects)
	84.60.Rb	(Thermoelectric, electrogasdynamic and other direct energy conversion)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 11504312, 11775102, and 11805088), the National Basic Research Program of China (Grant No. 2015CB921103), China Postdoctoral Science Foundation (Grant No. 2018M641477), Guangdong Provincial Department of Science and Technology, China (Grant No. 2018A0303100013), and the Fundamental Research Funds for the Central Universities, China (Lanzhou University, Grant No. lzujbky-2018-19).

Corresponding Authors: Y H Li, Y H Li
E-mail: liyuhong@lzu.edu.cn;wangbt@ihep.ac.cn

Cite this article:

Y Y Wu(伍义远), X L Zhu(朱雪良), H Y Yang(杨恒玉), Z G Wang(王志光), Y H Li(李玉红), B T Wang(王保田) First principles calculations on the thermoelectric properties of bulk Au₂S with ultra-low lattice thermal conductivity 2020 Chin. Phys. B 29 087202

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

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