Title :

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

Author(s) :

ALMOUSSAWI, Batoul [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Huvé, Marielle [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Dupray, Valérie [Auteur]
Université de Rouen Normandie [UNIROUEN]
Clevers, Simon [Auteur]
Université de Rouen Normandie [UNIROUEN]
Duffort, Victor [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Mentré, Olivier [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Roussel, Pascal [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Arevalo Lopez, Angel [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Kabbour, Houria [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]

Journal title :

INORGANIC CHEMISTRY

Abbreviated title :

Inorg. Chem.

Volume number :

59

Pages :

5907-5917

Publisher :

American Chemical Society (ACS)

Publication date :

2020-04-22

English keyword(s) :

Disulfides
Nonlinear optics
Electronic structure
Physical and chemical processes
Electrical conductivity

HAL domain(s) :

Chimie

English abstract : [en]

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 ...
Show more >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.Show less >

Language :

Anglais

Audience :

Non spécifiée

Administrative institution(s) :

Université de Lille
CNRS
Centrale Lille
ENSCL
Univ. Artois

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Research team(s) :

Matériaux inorganiques, structures, systèmes et propriétés (MISSP)

Submission date :

2020-09-22T08:33:11Z
2020-09-25T10:45:35Z