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

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.

SUBMITTER: Cui J 

PROVIDER: S-EPMC5974318 | biostudies-other | 2018 May

REPOSITORIES: biostudies-other