Abstract
Electronic and photoelectrochemical properties of the natural dyes a-, b-, and c-orceins, related to the performance of dye-sensitized solar cells, were studied by density functional theory (DFT) and time-dependent TDDFT at the B3LYP/6-31?G(d) level. The integral equation formalism-polarizable continuum model (IE- FPCM) was employed for solvation effect. The computational results show that all eight orcein dyes can be suggested for use as a photosensitizer in DSSC due to their matching electronic energy LUMO and HOMO levels for the conduction band edge of TiO2 and the oxidation potential of I - /I3 - electrolyte, respectively. The b-AOI and c-AIO possess the best computed parameters related to photochemical properties such as excited state oxidation potential, electron injection force, and photoinduced elec- tron transfer and also open-circuit voltage among the other
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