A theoretical design and investigation on Zn-porphyrin-polyoxometalate hybrids with different pi-linkers for searching high performance sensitizers of p-type dye-sensitized solar cells

作者：Wu, Hanni; Zhang, Ting; Wu, Caixia; Guan, Wei; Yan, Likai^*; Su, Zhongmin^*

来源：Dyes and Pigments, 2016, 130: 168-175.

DOI：10.1016/j.dyepig.2016.03.025

• Polyoxometalates
• Porphyrin
• Dye-sensitized solar cells
• Density functional theory
• Charge transfer
• Absorption spectra

Derived from an excellent sensitizer, Zn-porphyrin bearing phenylethynyl substituent, a series of Zn-porphyrin-polyoxometalate hybrids with different pi-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 pi-linkers on sensitizers. The long pi-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 (e(CT)), CT distance (d(CT)) 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.

• 出版日期2016-7
• 单位东北师范大学; 山西大学