【作者】 杨丽娜； 陈世稆； 李泽生；

【Author】 Li-Na Yang;Shi-Lu Chen;Ze-Sheng Li;School of Chemistry,Beijing Institute of Technology;

【机构】 北京理工大学化学学院；

【摘要】 光敏化剂是染料敏化太阳能电池至关重要的组分之一,它的设计和表征受到了人们广泛的关注[1]。吲哚并喹啉单元具有16个π电子,分子内电荷转移很强,是一个潜在的应用单元。但是由于该单元平面性较强,基于这种单元的染料分子(JD分子)在半导体表面的聚集效应增强[2]。得益于以硅元素为核心硅氧烷为侧链的萘菁/酞菁染料分子的合成[3],我们设计了一系列以硅为核心的JD分子衍生物。它们分别被命名为Y1-Y3染料分子。DFT/TDDFT计算结果表明,与参考分子JD21相比,新设计的染料分子光谱响应范围拓宽,且在400 nm附近表现出了一个新的吸收峰。同时,在电子注入驱动力相似的情况下,Y1-Y3染料分子给电子端到二氧化钛半导体表面较长的距离可以有效降低界面电荷复合。更多还原

【Abstract】 As one of the most vital components in dye-sensitized solar cells(DSCs), photo-sensitizers attract particular attention in their design and characterization [1]. The nitrogen-containing heterocycle of ullazine group with 16-π electron is a promising unit due to its strong intramolecular charge transfer. While, the relatively planar structure of ullazine-based dyes(JD-dyes) in ullazine group may increase the dye aggregation on semiconductor surface [2]. Inspired by the utilization of silicon-core with the lateral siloxy groups in naphthalo/phthalocyanine dyes [3], a series of silicon-core JD analogues(denoted Y1-Y3) have been designed in this paper. DFT/TDDFT calculations reveal that the three novel dyes show an additional absorption band around 400 nm, and their spectral response are improved, compared to JD21. Meanwhile, with the comparable electron injection driving forces with JD21, Y1-Y3 may also show decreased interfacial charge recombination due to their larger charge transfer distances from the titanium surface to the dye donor.更多还原