Zinc-Porphyrin Based Dyes for Dye-Sensitized Solar Cells

We have designed seven efficient sensitizers based on the zinc-porphyrin structure for dye sensitized solar cells (DSSCs). The geometries, electronic properties, light harvesting efficiency (LHE), and electronic absorption spectra of these sensitizers are studied using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. We found that the designed sensitizers have smaller HOMO-LUMO energy with broadened and red-shifted absorption bands (300-1100 nm) having high molar extinction coefficient compared to the so far known best sensitizer (YD2-o-C8). The position of HOMO-LUMO energy level of these sensitizers ensures a positive effect on the process of electron injection and dye regeneration. Our theoretical calculations reveal that the new sensitizer can be used as a potential sensitizer for DSSCs compared to YD2-o-C8.