In this work, we theoretically investigate the electronic properties of some porphyrin derivatives as the sensitizer, and described the charge transfer dynamic of the dye-sensitized solar cells (DSSCs) in the gas and water environments through the quantum reactivity indices calculated by the density functional theory (DFT) and time-dependent (TD)-DFT methods. Based on the obtained data on the red shift and more intensity of the absorption peaks of the sensitizers, higher ability of harvesting light, lower electron affinity and Gibbs energy of the electron injection of the studied systems in the presence of water showed an improvement in the solar cell performance. The inverse linear correlation between eVOC with the electronic chemical potential (μ) and chemical electrophilicity (ω) values of the dyes show that the dyes with less resistance to electron escaping improve the electron injection in the DSSCs. Finally, based on different analyses, an important role for the electrostatic interaction between the sensitizers and solvent was confirmed.

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