Improvement in charge transfer dynamic of the porphyrin-based solar cells in water: A theoretical study

Abstract

In this work, we theoretically investigated the electronic properties of some porphyrin derivatives as sensitizers and described the charge transfer dynamics 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 high intensity of the absorption peaks of sensitizers, higher ability of harvesting light, lower electron affinity (EA), 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 showed that the dyes with less resistance to electron escaping improve the electron injection into the DSSCs. Finally, based on different analyses, an important role of the electrostatic interaction between sensitizers and solvent was confirmed.