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2011 | 119 | 3 | 395-404
Article title

DFT and TD-DFT Calculations of Some Metal Free Phthalonitrile Derivatives for Enhancement of the Dye Sensitized Solar Cells

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Abstracts
EN
The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of organic dye sensitizers 3,4-pyridinedicarbonitrile, 3-aminophthalonitrile, 4-aminophthalonitrile and 4-methylphthalonitrile were studied based on density functional theory using the hybrid functional B3LYP. Ultraviolet-visible spectra were investigated by time dependent density functional theory. The features of electronic absorption spectra in the visible and near-UV regions were assigned based on time dependent density functional theory calculations. The absorption bands are assigned to π → π* transitions. Calculated results suggest that the three lowest energy excited states of 3,4-pyridinedicarbonitrile, 3-aminophthalonitrile, 4-aminophthalonitrile and 4-methylphthalonitrile are due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor TiO_2 electrode and dye sensitizers 3,4-pyridinedicarbonitrile, 3-aminophthalonitrile, 4-aminophthalonitrile and 4-methylphthalonitrile is due to an electron injection process from excited dyes to the semiconductor's conduction band. The role of amide and methyl groups in phthalonitrile in geometries, electronic structures, and spectral properties were analyzed in a comparative study of 3,4-pyridinedicarbonitrile, 3-aminophthalonitrile, 4-aminophthalonitrile and 4-methylphthalonitrile for the improvement of dye sensitized solar cells.
Keywords
Contributors
author
  • Department of Physics, Periyar University, Salem - 636 011, India
  • Department of Physics, Periyar University, Salem - 636 011, India
author
  • Department of Physics, Periyar University, Salem - 636 011, India
  • Crystal Growth Centre, Anna University, Chennai — 600 025, India
author
  • PROTOS Research Institute, Via Flavia 23/1, C/O Sviluppo Italia, 34147 Trieste, Italy
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv119n320kz
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