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Geometrical, electronic structure, nonlinear optical and spectroscopic investigations of 4-(phenylthio)phthalonitrile dye sensitizer for solar cells using quantum chemical calculations
Ponnusamy Munusamy Anbarasan (1,*)
, Palanivel Senthil Kumar (2) , Kolandan Vasudevan (3) , Raji Govindan (4) , Annamalai Prakasam (5) , Munusamy Geetha (6) (1) Department of Physics, Periyar University, Salem-636 011, Tamilnadu, India
(2) Department of Physics, Periyar University, Salem-636 011, Tamilnadu, India
(3) Department of Physics, Periyar University, Salem-636 011, Tamilnadu, India
(4) Department of Physics, Periyar University, Salem-636 011, Tamilnadu, India
(5) Department of Physics, Periyar University, Salem-636 011, Tamilnadu, India
(6) Department of Physics, Periyar University, Salem-636 011, Tamilnadu, India
(*) Corresponding Author
Received: 02 Sep 2010 | Revised: 24 Jan 2011 | Accepted: 15 Feb 2011 | Published: 30 Jun 2011 | Issue Date: June 2011
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.
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European Journal of Chemistry
Keywords
Dye Sensitizer; Density Functional Theory; Electronic Structure; NBO Analysis; Absorption Spectrum; n → π* Transitions
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DOI: 10.5155/eurjchem.2.2.206-213.269
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Funding information
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.
Citations
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ChemPhysChem 12(16), 2979, 2011
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How to cite
Anbarasan, P.; Kumar, P.; Vasudevan, K.; Govindan, R.; Prakasam, A.; Geetha, M.
Eur. J. Chem.
2011,
2(2), 206-213.
doi:10.5155/eurjchem.2.2.206-213.269
Anbarasan, P.; Kumar, P.; 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(2), 206-213.
doi:10.5155/eurjchem.2.2.206-213.269
Anbarasan, P., Kumar, P., Vasudevan, K., Govindan, R., Prakasam, A., & Geetha, M.
(2011).
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, 2(2), 206-213.
doi:10.5155/eurjchem.2.2.206-213.269
Anbarasan, Ponnusamy, Palanivel Senthil Kumar, Kolandan Vasudevan, Raji Govindan, Annamalai Prakasam, & Munusamy Geetha.
"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 [Online], 2.2 (2011): 206-213. Web. 28 May. 2023
Anbarasan, Ponnusamy, Kumar, Palanivel, Vasudevan, Kolandan, Govindan, Raji, Prakasam, Annamalai, AND Geetha, Munusamy.
"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 [Online], Volume 2 Number 2 (30 June 2011)
The other citation formats (EndNote | Reference Manager | ProCite | BibTeX | RefWorks) for this article can be found online at: How to cite item
DOI Link: https://doi.org/10.5155/eurjchem.2.2.206-213.269
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