Zinc-Porphyrin
Based Dyes for Dye-Sensitized Solar
Cells
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Abstract
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