Improved thermoelectric performance of solid solution Cu₄Sn_7.5S₁₆ 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 (E_f) upon an incorporation of Se in the Cu₄Sn_7.5S_16-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 Cu₄Sn_7.5S_16-xSe _x (x = 1.0). Although the point defects mainly impact the phonon scattering, an electron-p

SUBMITTER: Cui J 

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

REPOSITORIES: biostudies-literature