Improved thermoelectric performance of solid solution Cu4 Sn7.5 S16 through isoelectronic substitution of Se for S

Scientific Reports
Jiaolin CuiZhengliang Du

Abstract

Cu-Sn-S family of compounds have been considered as very competitive thermoelectric candidates in recent years due to their abundance and eco-friendliness. The first-principles calculation reveals that the density of states (DOS) increases in the vicinity of the Fermi level (Ef) upon an incorporation of Se in the Cu4Sn7.5S16-xSe x (x = 0-2.0) system, which indicates the occurrence of resonant states. Besides, the formation of Cu(Sn)-Se network upon the occupation of Se in S site reduces the Debye temperature from 395 K for Cu4Sn7S16 (x = 0) to 180.8 K for Cu4Sn7.5S16-xSe x (x = 1.0). Although the point defects mainly impact the phonon scattering, an electron-phonon interaction also bears significance in the increase in phonon scattering and the further reducion of lattice thermal conductivity at high temperatures. As a consequence, the resultant TE figure of merit (ZT) reaches 0.5 at 873 K, which is 25% higher compared to 0.4 for Cu4Sn7.5S16.

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jan 26, 2008·Nature Materials·G Jeffrey Snyder, Eric S Toberer
Sep 4, 2008·Physical Review Letters·D T MorelliJ P Heremans
Nov 28, 2013·Journal of the American Chemical Society·Christophe P HeinrichWolfgang Tremel
Jun 25, 2014·ACS Applied Materials & Interfaces·Sima Aminorroaya YaminiG Jeffrey Snyder
Apr 26, 2016·Angewandte Chemie·Wolfgang G ZeierG Jeffrey Snyder

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Citations

Jun 10, 2021·Science and Technology of Advanced Materials·Yaqing ZhaoKunihito Koumoto

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Methods Mentioned

BETA
transmission electron microscopy
X-ray
electron diffraction

Software Mentioned

VASP
Jade

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