Oxysulfide Ba5(VO2S2)2(S2)2 Combining ...
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Article dans une revue scientifique: Article original
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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]
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
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 >
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
CNRS
Centrale Lille
ENSCL
Univ. Artois
Collections :
Research team(s) :
Matériaux inorganiques, structures, systèmes et propriétés (MISSP)
Submission date :
2020-09-22T08:33:11Z
2020-09-25T10:45:35Z
2020-09-25T10:45:35Z
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