Improved thermoelectric performance of solid solution Cu4Sn7.5S16 through isoelectronic substitution of Se for S

Jiaolin Cui, Tongtong He, Zhongkang Han, Xianglian Liu, Zhengliang Du

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

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 (E f) upon an incorporation of Se in the Cu4Sn7.5S16-x Se 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-x Se 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.

Original languageEnglish
Article number8202
JournalScientific Reports
Volume8
Issue number1
DOIs
Publication statusPublished - 1 Dec 2018
Externally publishedYes

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