论文部分内容阅读
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 in DSCs 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,in contrast to the reference dye 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.All these results suggest that Y-dyes can serve as excellent sensitizers for future DSCs application.