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- W2068236494 abstract "The geometries, electronic structures, polarizabilities and hyperpolarizabilities of organic dye sensitizer 4-phenoxyphthalonitrile 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 (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 were assigned to $pi to pi^*$ transitions. Calculated results suggest that the three excited states with the lowest excited energies in 4-phenoxyphthalonitrile was due to photo-induced electron transfer processes. The interfacial electron transfer between semiconductor TiO2 electrode and dye sensitizer 4-phenoxyphthalonitrile was due to an electron injection process from excited dye to the semiconductor’s conduction band. The role of phenoxy group in 4-phenoxyphthalonitrile in geometries, electronic structures and spectral properties were analysed." @default.
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- W2068236494 date "2012-04-01" @default.
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- W2068236494 title "Structural and spectral properties of 4-phenoxyphthalonitrile dye sensitizer for solar cell applications" @default.
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- W2068236494 doi "https://doi.org/10.1007/s12034-012-0281-y" @default.
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