Accéder directement au contenu Accéder directement à la navigation
Article dans une revue

Key Role of d(0) and d(10) Cations for the Design of Semiconducting Colusites: Large Thermoelectric ZT in Cu26Ti2Sb6S32 Compounds

Abstract : Cu-S-based materials with sphalerite-derivative structures are of interest for their complex cationic distribution, rich crystal structure chemistry, and potential in energy conversion and optoelectronic applications. In this study, a new member of colusite, Cu26Ti2Sb6S32, was designed by exploiting the key role of d(0) (T) and d(10) (M) cations in the sphalerite-derivative structure of Cu26T2M6S32 colusites. We succeeded to incorporate d(0) Ti4+ and d(10) Sb5+ into T and M sites, respectively, with a tetrahedral coordination rarely found for these two cations in solid-state chemistry. The synthesis produced the first semiconducting compound with the colusite structure. In addition, Cu26Ti2Sb6S32 exhibits a low lattice thermal conductivity. Partial substitution of Ge for Sb increased the hole carrier concentration, leading to an enhanced thermoelectric power factor and dimensionless figure of merit (ZT of 0.9 at 673 K). The electronic and phonon structures, responsible for the high thermoelectric performance, were elucidated by first-principles calculations.
Type de document :
Article dans une revue
Domaine :
Liste complète des métadonnées

https://hal.archives-ouvertes.fr/hal-03267856
Contributeur : Laurent Jonchère Connectez-vous pour contacter le contributeur
Soumis le : lundi 18 octobre 2021 - 11:11:20
Dernière modification le : mardi 19 octobre 2021 - 23:34:28

Identifiants

Citation

Takashi Hagiwara, Koichiro Suekuni, Pierric Lemoine, Andrew R. Supka, Raju Chetty, et al.. Key Role of d(0) and d(10) Cations for the Design of Semiconducting Colusites: Large Thermoelectric ZT in Cu26Ti2Sb6S32 Compounds. Chemistry of Materials, American Chemical Society, 2021, 33 (9), pp.3449-3456. ⟨10.1021/acs.chemmater.1c00872⟩. ⟨hal-03267856⟩

Partager

Métriques

Consultations de la notice

33

Téléchargements de fichiers

14