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

100%

Anbarasan P., Senthil Kumar P., Vasudevan K., Moorthy Babu S., Aroulmoji V.

Acta Physica Polonica A

2011

vol. 119

issue 3

395-404

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.

Structural and Spectral Properties of 1,2-dihydroxy-9,10-anthraquinone Dye Sensitizer for Solar Cell Applications

100%

Ranjitha S., Aroulmoji V., Mohr T., Anbarasan P., Rajarajan G.

Acta Physica Polonica A

2014

vol. 126

issue 3

833-840

The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of natural dye sensitizer alizarin from madder fruit was studied based on density functional theory using the hybrid functional B3LYP. Features of the electronic absorption spectra in the visible and near-UV regions were assigned based on time-dependent density function theory calculations. The calculated results suggest three excited states with the lowest excited energies in 1,2-dihydroxy-9,10-anthraquinone and it was due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor TiO_2 electrode and dye sensitizer 1,2-dihydroxy-9,10-anthraquinone is due to an electron injection process from excited dye to the semiconductor conduction band. The importance of hydroxyl group in geometries, electronic structures and spectral properties were reported.

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2 Acta Physica Polonica A

1 2014

1 2011

2 Anbarasan P.

2 Aroulmoji V.

1 Mohr T.

1 Moorthy Babu S.

1 Rajarajan G.

1 Ranjitha S.

1 Senthil Kumar P.

1 Vasudevan K.

Search results

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

Structural and Spectral Properties of 1,2-dihydroxy-9,10-anthraquinone Dye Sensitizer for Solar Cell Applications