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

Oxysulfide Ba5(VO2S2)2(S2)2 Combining Disulfide Channels and Mixed-Anion Tetrahedra and Its Third-Harmonic-Generation Properties

Abstract : Mixed-anion compounds are among the most promising systems to design functional materials with enhanced properties. In particular, heteroleptic environments around transition metals allow tuning of the polarity or band-gap engineering for instance. We present the original oxysulfide Ba5(VO2S2)2(S2)2, the fifth member in the quaternary system Ba–V–S–O. It exhibits the mixed-anion building units V5+O2S2 and isolated disulfide pairs (S2)2–. The structure is solved by combining single-crystal and powder X-ray diffraction and transmission electron microscopy. First-principles calculations were combined in order to highlight the anion roles. In particular, our density functional theory study shows that the 3p states of the disulfide pairs dictate the band gap. In this study, we point out anionic tools for band-gap engineering that can be useful for the design of phases for numerous applications. Finally, third harmonic generation (THG) was measured and compared to the large THG observed for Cu2O, which reveals the potential for nonlinear-optical properties that should be further investigated.
Type de document :
Article dans une revue
Domaine :
Liste complète des métadonnées

https://hal.univ-lille.fr/hal-02949079
Contributeur : Lilloa Université de Lille <>
Soumis le : vendredi 25 septembre 2020 - 12:45:43
Dernière modification le : vendredi 16 octobre 2020 - 11:22:06

Identifiants

Citation

Batoul Almoussawi, Marielle Huvé, Valérie Dupray, Simon Clevers, Victor Duffort, et al.. Oxysulfide Ba5(VO2S2)2(S2)2 Combining Disulfide Channels and Mixed-Anion Tetrahedra and Its Third-Harmonic-Generation Properties. INORGANIC CHEMISTRY, 2020, INORGANIC CHEMISTRY, 59 (9), pp.5907-5917. ⟨10.1021/acs.inorgchem.9b03674⟩. ⟨hal-02949079⟩

Partager

Métriques

Consultations de la notice

19