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Updated: Dec 23, 2025

Preparation of Large-area Vertical 2D Crystal Hetero-structures Through the Sulfurization of Transition Metal Films for Device Fabrication
Published on: November 28, 2017
Oxysulfide Ba5(VO2S2)2(S2)2 Combining Disulfide Channels and Mixed-Anion Tetrahedra and Its Third-Harmonic-Generation
Batoul Almoussawi1, Marielle Huvé1, Valérie Dupray2
1Université Lille, CNRS, Centrale Lille, ENSCL, Université Artois, UMR 8181, UCCS, Unité de Catalyse et Chimie du Solide, F-59000 Lille, France.
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.
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