Model studies on dye sensitized titanium oxides have attracted wide interest with respect to their importance in understanding photoelectric and photophysical processes. Ligand modified titanium oxo clusters (TOCs) have been considered as the most appropriate models for dye sensitized solar cells (DSSCs) on the basis of their atomically precise structures. However, the ligands used previously in TOC models were seldom the dyes that really applied in DSSCs due to the difficulty with which the crystals of the dye anchored TOCs are obtained. We report herein a series of TOCs with the popularly used arylamine-cyanoacrylate dyes. As the closest model of DSSCs, the TOCs were studied by DFT calculations based on their accurate structural information. They have also been applied to photoelectric conversion evaluation by a solar cell device. Both the theoretical and application results showed that the synergistic effect of intradye molecular charge transfer (ICT) and dye to TiO cluster charge transfer (LMCT) is important in increasing the power conversion efficiency.

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基于芳胺染料固定的钛氧基簇的染料敏化二氧化钛分子模型

关于染料敏化二氧化钛的模型研究在理解光电和光物理过程中的重要性方面引起了广泛的兴趣。基于它们的原子精确结构，配体修饰的钛氧羰基团簇（TOC）被认为是染料敏化太阳能电池（DSSC）的最合适模型。但是，由于难以获得锚定的TOC的晶体，因此先前在TOC模型中使用的配体很少是真正应用于DSSC的染料。我们在这里报告了一系列的TOC与流行的芳基胺-氰基丙烯酸酯染料。作为DSSC的最接近模型，通过DFT计算基于其准确的结构信息对TOC进行了研究。它们也已经被用于太阳能电池装置的光电转换评估。