Chaitanya, Kadali, Ju, Xue-Hai and Heron, B. Mark (2014) Theoretical study on the light harvesting efficiency of zinc porphyrin sensitizers for DSSCs. RSC Advances, 4 (51). pp. 26621-26634. ISSN 2046-2069

The density functional theory and time-dependent density functional theory calculations of the electronic
structures and electronic absorption spectra of a series of zinc porphyrin based sensitizers were reported.
The sensitizers comprise of either 10H-phenothiazin-3-yl or bis(4-(hexyloxy)phenyl)amino and acene
bridged carboxylic acid as electron donating and accepting units, respectively. The dye–(TiO2)36 anatase
nanoparticle systems were also simulated to show the electronic structure on the interface. The
calculated results show that a strong electron-donating capacity of the donor group attached at the
meso-position opposite to the anchoring group of the dye will increase the molecular extinction
coefficient, excited state lifetime, light harvesting efficiency and decrease the reorganization energy as
compared to the structurally similar reference dye YD2-o-C8. The calculated short circuit current
density and level alignment quality clearly indicate that the zinc-porphyrin dyes substituted with
10H-phenothiazin-3-yl donor and either 4-ethynylbenzoic acid or 4-ethynyl-1-naphthoic acid offer
potential for use in DSSCs due to their large values when compared to the reference dye. The results
obtained in this study will certainly provide a useful reference to the future design of tetra-substituted
zinc porphyrins for dye sensitized solar cell applications.

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