A. Prakasam, D. Sakthi, P.M. Anbarasan, DFT Studies on the Electronic Structures of 4-Methoxybenzonitrile Dye for Dye-Sensitized Solar Cell, ILCPA Volume 12, International Letters of Chemistry, Physics and Astronomy (Volume 12)
    The geometries, electronic structures, polarizabilities and hyperpolarizabilities of organic dye sensitizer 4-methoxybenzonitrile was studied based on <i>Ab Initio</i> HF and Density Functional Theory (DFT) using the hybrid functional B3LYP. Ultraviolet-visible (UV-Vis) spectrum was investigated by Time Dependent DFT (TDDFT). Features of the electronic absorption spectrum in the visible and near-UV regions were assigned based on TDDFT calculations. The absorption bands are assigned to π→π* transitions. Calculated results suggest that the three excited states with the lowest excited energies in 4-methoxybenzonitrile is due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor TiO<sub>2</sub> electrode and dye sensitizer 4-methoxybenzonitrile, is due to an electron injection process from excited dye to the semiconductor’s conduction band. The role of nitro group in 4-methoxybenzonitrile in geometries, electronic structures, and spectral properties were analyzed.
    Absorption Spectrum, Density Functional Theory, Dye Sensitizer, Electronic Structure