(searched for: "10.5155/eurjchem.2.2.206-213.269")
European Journal of Chemistry, Volume 2, pp 206-213; doi:10.5155/eurjchem.2.2.206-213.269
Abstract: The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of organic dye sensitizer 4-(phenylthio)phthalonitrile were studied based on Density Functional Theory (DFT) using the hybrid functional B3LYP. Ultraviolet-Visible (UV-Vis) spectrum was investigated by using a hybrid method which combines CIS-DFT (B3LYP). The absorption bands are assigned to n→π* transitions. The results were showed 4-(phenylthio) phthalonitrile used in Dye Sensitized Solar Cells (DSSC) give a good conversion efficiency.