Molecular modeling of 4-methylphthalonitrile for dye sensitized solar cells using quantum chemical calculations

作者：Senthilkumar Palanivel^*; Anbarasan Ponnusamy Munusamy

来源：Journal of Molecular Modeling, 2011, 17(1): 49-58.

DOI：10.1007/s00894-010-0704-x

• Absorption spectrum
• Density functional theory
• Dye sensitizer
• Electronic structure
• Vibrational spectrum

The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of organic dye sensitizer 4-Methylphthalonitrile was studied based on Hartree-Fock (HF) and density functional theory (DFT) using the hybrid functional B3LYP. Ultraviolet-visible (UV-Vis) spectrum was investigated by time dependent-density functional theory (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 are assigned to pi ->pi* transitions. Calculated results suggest that three lowest energy excited states of 4-Methylphthalonitrile are due to photo induced electron transfer processes. The interfacial electron transfer between semiconductor TiO(2) electrode and dye sensitizer 4-Methylphthalonitrile is due to an electron injection process from excited dye to the semiconductor's conduction band. The role of cyanine and methyl group in 4-Methylphthalonitrile in geometries, electronic structures, and spectral properties were analyzed.

• 出版日期2011-1