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

• Authors: P. Anbarasan , P. Senthil Kumar , K. Vasudevan , S. Moorthy Babu , V. Aroulmoji
• Languages of publication: EN

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

EN

78.66.Qn; 31.10.+z; 71.15.Mb; 32.30.-r

Discipline

• 32.30.-r: Atomic spectra (see also 78.47.J- Ultrafast spectroscopy)
• 78.66.Qn: Polymers; organic compounds
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 31.10.+z: Theory of electronic structure, electronic transitions, and chemical binding(for theory and mathematical methods applied to electronic structure of biomolecules, see 87.10.-e)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2011
• Volume: 119
• Issue: 3
• Pages: 395-404

Dates

published

2011-03

received

2010-01-01

(unknown)

2010-04-20

(unknown)

2010-05-10

Contributors

author

P. Anbarasan

• Department of Physics, Periyar University, Salem - 636 011, India

author

P. Senthil Kumar

• Department of Physics, Periyar University, Salem - 636 011, India

author

K. Vasudevan

• Department of Physics, Periyar University, Salem - 636 011, India

author

S. Moorthy Babu

• Crystal Growth Centre, Anna University, Chennai — 600 025, India

author

V. Aroulmoji

• PROTOS Research Institute, Via Flavia 23/1, C/O Sviluppo Italia, 34147 Trieste, Italy

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Identifiers

DOI

10.12693/APhysPolA.119.395