We theoretically examine a series of anchors for dye-sensitized solar cells application, with particular attention was paid to the potential of novel pyridinium ylide based anchors. The geometrical structure, electronic property, and optical spectrum of the isolated dyes and its interface with TiO₂ are analyzed by using quantum chemistry calculations. Quantum dynamics simulation is performed to investigate the interface electron transfer process across the dye/TiO₂ interface. The key parameters influencing the short-circuit current and open-circuit voltage are calculated to quantify the performance of different dyes. Our results show that the pyridinium ylide based anchors benefit light-harvesting and improve intramolecular charge transfer character as well as shift up the conduction band edge of TiO₂ semiconductor which further increase short-circuit current and open-circuit voltage. Conjugated rhodanime-3-acetic anchor exhibits the enhanced electron injection than the non-conjugated structure due to the more significant donor-acceptor interaction. The simulation performed in this work demonstrates the potential of novel pyridinium ylide based anchors with respect to the traditional carboxylic acid and rhodanime-3-acetic based anchors, reveals the crucial role of local structure variation in the interface electron transfer, and finally guides the design of high-efficiency sensitizer for dye-sensitized solar cells application.

我们从理论上检查了一系列用于染料敏化太阳能电池的锚，并特别关注了基于新型吡啶鎓叶立德的锚的潜力。通过量子化学计算分析了分离出的染料的几何结构，电子性质，光谱及其与TiO _2的界面。进行量子动力学模拟以研究跨染料/ TiO ₂的界面电子转移过程界面。计算影响短路电流和开路电压的关键参数，以量化不同染料的性能。我们的研究结果表明，基于吡啶鎓叶立德的锚固有利于光捕获并改善分子内电荷转移特性，并提高TiO ₂的导带边缘半导体，进一步增加了短路电流和开路电压。由于更显着的供体-受体相互作用，共轭的若丹明-3-乙酸锚比非共轭结构表现出增强的电子注入。在这项工作中进行的仿真表明，相对于传统的基于羧酸和基于Rhodanime-3-acetic的锚，新型基于吡啶吡啶的锚的潜力，揭示了局部结构变化在界面电子传递中的关键作用，并最终指导了设计高效敏化剂在染料敏化太阳能电池中的应用