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BaV2O6·H2O: A nonlinear optical crystal with a large bandgap
摘要： The first Ba-containing hydrated vanadate as nonlinear optical (NLO) material, BaV2O6·H2O, was synthesized by facile hydrothermal method. The single-crystal X-ray diffraction result shows that this compound crystallizes in the acentric orthorhombic space group of P212121 with cell parameters a = 7.3993(6) ?, b = 8.9934(7) ?, and c = 9.7206(8) ?. UV–vis-IR diffuse reflectance spectrum shows that the compound has a large bandgap of 4.60 eV and moderate transparency range. The title compound shows second-harmonic generation (SHG) efficiency about 0.5 times of KH2PO4 (KDP). The structure-property relationship of BaV2O6·H2O was clarified by the first-principles studies.
关键词： Vanadate,Nonlinear optical material,Large bandgap,Hydrothermal method
更新于2025-09-23 15:22:29
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Synergistic Effects of Polymer Donor Backbone Fluorination and Nitrogenation Translate into Efficient Non-Fullerene Bulk-Heterojunction Polymer Solar Cells
摘要： State-of-the-art non-fullerene bulk-heterojunction (BHJ) polymer solar cells outperform the more extensively studied polymer–fullerene BHJ solar cells in terms of efficiency, thermal- and photo-stability. Considering the strong light absorption in near infrared region (600–1000 nm) for most of efficient acceptors, the exploration of high-performing large bandgap (LBG) polymer donors with complementary optical absorption ranging from 400 nm to 700 nm remains critical. In this work, the strategy of concurrently incorporating fluorine (–F) and unsaturated nitrogen (–N) substituents along the polymer backbones is used to develop LBG polymer donor PB[N][F]. Results show that the F– and N–substituted polymer donor PB[N][F] realizes up to 14.4% efficiency in BHJ photovoltaic devices when paired with a benchmark molecule acceptor Y6, which largely outperforms the analogues PB with efficiency of only 3.6% and PB[N] with efficiency of 11.8%. Systematic examinations show that synergistic effects of polymer backbone fluorination and nitrogenation can significantly increase ionization potential values, improve charge transport and reduce bimolecular recombination and trap-assisted recombination in PB[N][F]:Y6 BHJ system. Importantly, our study shows that the F– and N–substituted conjugated polymers are promising electron donor materials for solution-processed non-fullerene BHJ solar cells.
关键词： large-bandgap,fluorination,polymer solar cells,nitrogenation,bulk-heterojunction
更新于2025-09-19 17:13:59