Adel Daoud1,2,3,4,*, Ali Cheknane2, Jean Michel Nunzi3,4, Afak Meftah1
FDMP-Fluid Dynamics & Materials Processing, Vol.18, No.6, pp. 1569-1579, 2022, DOI:10.32604/fdmp.2022.022091
Abstract 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, versus the vacuum phase which yielded 495 nm (associated with a modest electron injection-free energy value (ΔGinj) 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… More >
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