Geometries, electronic structures and vibrational spectral studies of 4-aminophthalonitrile using quantum chemical calculations for dye sensitized solar cells

The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of organic dye sensitizer 4-Aminophthalonitrile were studied based on Hartee-Fock (HF) and Density Functional Theory (DFT) using the hybrid functional B3LYP. Ultraviolet-visible (UV-Vis) spectrum was investigated by Time Dependent DFT (TD-DFT). Features of the electronic absorption spectrum in the visible and near-UV regions were assigned based on TD-DFT calculations. The absorption bands have been assigned to n → π* transitions. Calculated results suggest that the three excited states with the lowest excited energies in 4-Aminophthalonitrile is due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor TiO₂ electrode and dye sensitizer is due to an electron injection process from excited dye to the semiconductor’s conduction band. The role of cyanide and amine group in 4-Aminophthalonitrile geometries, electronic structures, and vibrational spectra were compared with experimental values and in view of these results, it was concluded that 4-Aminophthalonitrile used in Dye Sensitized Solar Cells (DSSC) gives a good conversion efficiency.