We report DFT studies on some perylene-based dyes for their electron transfer properties in solar cell applications. The study involves modeling of different donor-pi-acceptor type sensitizers, with perylene as the donor, furan/pyrrole/thiophene as the pi-bridge and cyanoacrylic group as the acceptor. The effect of different pi-bridges and various substituents on the perylene donor was evaluated in terms of opto-electronic and photovoltaic parameters such as HOMO-LUMO energy gap, lambda(max), light harvesting efficiency(LHE), electron injection efficiency ((empty set)(inject)), excited state dye potential (E-dye*), reorganization energy(lambda), and free energy of dye regeneration (Delta G(dye)(Regen)). The effect of various substituents on the dye-I-2 interaction and hence recombination process was also evaluated. We found that the furan-based dimethylamine derivative exhibits a better balance of the various optical and photovoltaic properties. Finally, we evaluated the overall opto-electronic and transport parameters of the TiO2-dye assembly after anchoring the dyes on the model TiO2 cluster assembly.