Geometrical, electronic structure, nonlinear optical and spectroscopic investigations of 4-(phenylthio)phthalonitrile dye sensitizer for solar cells using quantum chemical calculations | European Journal of Chemistry

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Published: Jun 30, 2011

DOI: https://doi.org/10.5155/eurjchem.2.2.206-213.269

Keywords:

Dye Sensitizer, Density Functional Theory, Electronic Structure, NBO Analysis, Absorption Spectrum, n → π* Transitions

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Research Article

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Vol. 2 No. 2 (2011): June 2011

Dates

Received 2010-09-02
Accepted 2011-02-15
Published 2011-06-30

Ponnusamy Munusamy Anbarasan

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

Palanivel Senthil Kumar

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

Kolandan Vasudevan

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

Raji Govindan

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

Annamalai Prakasam

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

Munusamy Geetha

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

Abstract

The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of organic dye sensitizer 4-(phenylthio)phthalonitrile were studied based on Density Functional Theory (DFT) using the hybrid functional B3LYP. Ultraviolet-Visible (UV-Vis) spectrum was investigated by using a hybrid method which combines CIS-DFT (B3LYP). The absorption bands are assigned to n→π* transitions. The results were showed 4-(phenylthio) phthalonitrile used in Dye Sensitized Solar Cells (DSSC) give a good conversion efficiency. 2_2_206_213_800

2_2_206_213_800

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Anbarasan, P. M.; Kumar, P. S.; Vasudevan, K.; Govindan, R.; Prakasam, A.; Geetha, M. Geometrical, Electronic Structure, Nonlinear Optical and Spectroscopic Investigations of 4-(phenylthio)phthalonitrile Dye Sensitizer for Solar Cells Using Quantum Chemical Calculations. Eur. J. Chem. 2011, 2, 206-213.

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Supporting Agencies

This work was partly financially supported by University Grants Commission, Govt. of India, New Delhi, within the Major Research Project scheme under the approval-cum-sanction Nos. F.No.34-5\2008(SR) and 34-1/TN/08.

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