Computational study of antocyanin compounds (Cyanidin and Petunidin) supported on TiO₂ for DSSC application potential

This research predicts electronic properties (HOMO ILUMO energy diagram, UV-Vis spectrum, and the density of the HOMO / LUMO orbital) of cyanidin and petunidin organic dye compounds supported by TiO₂. This system is modelled by interacting dyestuff compounds with the simplest TiO₂ units to predict the effect of these dyes so that they can be applied in cells solar dye. A dye-sensitized solar cell is one generation of solar cells that has been widely studied to date. This solar cell uses substances colour as a sensitizer and become very interesting to be developed because of this requires low production costs but is able to produce performance pretty good. In this study computational calculations are performed using Gaussian 09W software with TD-DFT method (theory and base set B3LYP / 6-3 1G (d, p) for all atoms. The UV-Vis spectrum of cyanidin and petunidin compounds computed by computation light at wavelengths of 458.82 nm (cyanidin), 813.13 nm (cyanidin-TiO₂) and 462.35 nm (petunidin), 782.83 nm (petunidin-TiO₂). HOMO / LUMO energy diagram for cyanidin and cyanidin-TiO₂ gives band gap of 1.9203 eV and 1.458 eV, respectively. Whereas petunidin and petunidin-TiO₂ give band gap respectively of 1.9010 eV and 1.5477 eV.