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1 International Letters of Chemistry, Physics and Astronomy

1 2013

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DFT studies on the electronic structures of 4-methoxybenzonitrile dye for Dye-Sensitized Solar Cell

Prakasam A, Sakthi D, Anbarasan P.M.

International Letters of Chemistry, Physics and Astronomy

2013

Vol. 7, iss. 1

8--22

The geometries, electronic structures, polarizabilities and hyperpolarizabilities of organic dye sensitizer 4-methoxybenzonitrile was studied based on ab initio 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 TiO2 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.