Zou Dan-Hong, Cui Li-Na, Liu Pei-Yi, Yang Shen, Zhu Qin-Yu, Dai Jie
College of Chemistry, Chemical Engineering and Materials Science , Soochow University , Suzhou 215123 , People's Republic of China.
Inorg Chem. 2019 Jul 15;58(14):9246-9252. doi: 10.1021/acs.inorgchem.9b00945. Epub 2019 Jul 3.
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.
关于染料敏化二氧化钛的模型研究因其在理解光电和光物理过程中的重要性而引起了广泛关注。基于其精确的原子结构，配体修饰的钛氧簇（TOC）被认为是染料敏化太阳能电池（DSSC）最合适的模型。然而，由于难以获得染料锚定的TOC晶体，之前TOC模型中使用的配体很少是真正应用于DSSC的染料。我们在此报告了一系列含有常用芳胺 - 氰基丙烯酸酯染料的TOC。作为最接近DSSC的模型，基于其精确的结构信息，通过密度泛函理论（DFT）计算对TOC进行了研究。它们还被应用于太阳能电池器件的光电转换评估。理论和应用结果均表明，染料分子内电荷转移（ICT）和染料到TiO簇电荷转移（LMCT）的协同效应对于提高功率转换效率很重要。
