Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry


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 D

Combined 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).