Derived from an excellent sensitizer, Zn-porphyrin bearing phenylethynyl substituent, a series of Zn-porphyrin-polyoxometalate hybrids with different π-linkers were designed as sensitizers in p-type dye-sensitized solar cells. UV-vis spectra and charge transfer (CT) characters of studied hybrids were investigated by density functional theory (DFT) and time-dependent DFT methods to reveal the influence of π-linkers on sensitizers. The long π-linkers and high delocalization of systems 2-5 lead to the red shift and broadened absorption peak compared with system 1. CT analysis on the amount of transferred electrons (qCT), CT distance (dCT) and t index assessing the charge separation extent indicate that system 3 reaches the maximum CT and spatial charge separation. Furthermore, it performs a balance on light harvesting efficiency (LHE), hole injecting efficiency (HJE), dye regeneration efficiency (DRE) and charge recombination efficiency (CRE). Meanwhile, its spectrum well overlaps with the solar spectra. Therefore, system 3 would be a promising p-type sensitizer.
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