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Design of high performance p-type sensitizers with pyridinium derivatives as the acceptor by theoretical calculations

机译：用吡啶衍生物作为理论计算的高性能P型敏化剂设计

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Based on triphenylamine as an electron donor and thiophene as a π-linker, Series P and A p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. The optimized molecular structures, electronic and optical properties were investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The results showed that the properties of the dyes can be tuned by the introduction of the different electron-withdrawing groups to the N atom in the pyridinium acceptor. Compared with the synthesized Series P dyes used in p-type sensitizers, the properties of Series A dyes, except for two dyes that cannot be used as p-type sensitizers, are improved by means of modifying pyridinium acceptors. Due to the suitable electron-withdrawing ability of the hexafluorodiacetylamino group in its acceptor, A6 has the narrowest energy gap (1.90 eV), the largest driving force of hole injection (Δ G _(inj) , ?0.68 eV), the high light harvesting efficiency (LHE, 0.9984) and the smallest internal reorganization energy ( λ _(int) , 5.05 kcal mol ~(?1) ). Hence, A6 not only enhances electronic excitation, but also improves the reorganization energy. Importantly, A6 shows the largest red shift and the maximum integral values of the adsorption over the visible light, as well as the strongest adsorption energy (?74.80 kcal mol ~(?1) ) on a NiO surface. Thus, A6 may be a promising sensitizer for the p-type dye-sensitized solar cells (DSSCs), and the acceptor of A6 may provide a new and easily accessible high performance acceptor for p-type sensitizers.
机译：基于三苯胺作为电子供体和噻吩作为π接头，旨在研究不同受体对敏化剂的性质的影响。通过密度泛函理论（DFT）和时间依赖性DFT（TD-DFT）研究了优化的分子结构，电子和光学性质。结果表明，染料的性质可以通过将不同的吸电子基团引入吡啶鎓受体中的N原子来调节。与P型敏化剂中使用的合成系列P染料相比，通过改性吡啶鎓受体改善了除了不能用作P型敏化剂的两种染料外的染料的性质。由于六氟钼酰氨基氨基的吸收能力在其受体中，A6具有最窄的能隙（1.90eV），最大的孔注射驱动力（Δg_（jec），Δ0.68ev），高光收获效率（LHE，0.9984）和最小的内部重组能量（λ_（int），5.05千卡mol〜（？1））。因此，A6不仅增强了电子激发，而且还提高了重组能量。重要的是，A6显示了在NIO表面上最大的红色变速和吸附的吸附的最大积分值，以及最强的吸附能量（α74.80kcalmol〜（α1））。因此，A6可以是P型染料敏化太阳能电池（DSSCs）的有前途的敏化剂，A6的受体可以为P型敏化剂提供新的且易于接近的高性能受体。

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