In this work, kinetics and dynamics of the functionality of indoloquinoxaline-based dye sensitized solar cells -DSSCs-, QX22-QX25, were investigated in the gas and solvent media. Quantum chemistry properties of the dyes at the excited states show that each moiety of -D-2-A-π-A system has a specific effect on the photovoltaic properties. Solvent effect analysis shows that among ethanol, toluene, tetrahydrofuran, methylene dichloride, toluene is the preferred medium for intra/intermolecular charge transfer, dynamically and kinetically. Moreover, the behavior of the light harvesting efficiency -LHE- and incident photon-to-current efficiency -IPCE- are not similar, due to a strong effect of the Gibbs energy of electron injection on the energy conversion efficiency. Finally, the dye composed of -COOH as the anchoring group and thiophene as the π-spacer is the best candidate to be applied in DSSC due to its better efficiency originated from a lower electrophilicity and electronic chemical potential.

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