化学
四面体
离子
带隙
结晶学
密度泛函理论
晶体结构
透射电子显微镜
化学物理
计算化学
纳米技术
光电子学
材料科学
有机化学
作者
Batoul Almoussawi,Marielle Huvé,Valérie Dupray,Simon Clevers,Victor Duffort,Olivier Mentré,Pascal Roussel,Ángel M. Arévalo‐López,Houria Kabbour
出处
期刊:Inorganic Chemistry
[American Chemical Society]
日期:2020-04-22
卷期号:59 (9): 5907-5917
被引量:10
标识
DOI:10.1021/acs.inorgchem.9b03674
摘要
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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