Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
Abstract
Comparative Experiment with DFT and TD-DFT Study of Berry Dye Chelated TiO2 for Dye-Sensitized Solar Cell (DSSC)
Author(s): Muthaiyan L, Sriram S, Jeyaprakash BG, Balamurugan DCombined experimental and theoretical approach empathize the importance of anchoring group (hydroxyl group) properties present in berry dye (pelargonidin). Titanium Dioxide (TiO2) nanostructure has a tendency of electron transfer property from dye to TiO2 photoanode. X-rey Diffraction (XRD) and Field Emission Scanning Electron Microscope (FESEM) studies show the formation of TiO2 spherical shaped nanocrystallite. The berry dye and dye-sensitized TiO2 thin film were investigated by UV-Visible spectra and Fourier Transform Infrared (FTIR) spectra results were compared experimental and theoretical data. Density Functional Theory (DFT) is adopted for study anthocyanidin compound: pelargonidin dye present in the natural berry shows good oscillator strength (f) and Light Harvesting Efficiency (LHE). Hence, pelargonidin/TiO2 system also has significant responses in the Density of State (DOS) and Frontier Molecular Orbital (FMO).
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Citations : 15261
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