A Solvation Model for Performance Enhancement of Dye-Sensitized Solar Cells

A solubility model for Merocyanine-540 dye together with the interface's electron transfer kinetics of MC-540/TiO2 has been investigated (Merocyanine 540-based dye has been used effectively in dye-sensitized solar cells). The highest absorption peaks were recorded at 489 nm and 493 nm in Water and Ethanol solvent, vs. the vacuum phase which yielded 495 nm (associated with a modest electron injection-free energy value (Delta Ginj) of -2.34 eV for both Water and Ethanol solvents). The time-dependent density functional theory (TD-DFT) method approach has been applied in this simulation. Additionally, the electronic structure and simulated UV-Vis spectra of the dye in different solvents have been determined, and the alignment with the solar spectrum has been discussed to a certain extent. The energy level diagrams and electron density of the primary molecular orbitals are shown, and the major issues that have an impact on our new interface's performance are examined. It is concluded that the proposed Solvation Model (SM) can improve the performance of Dye-Sensitized Solar Cells.