Abstract
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.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call