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oai:ojs.www.eurjchem.com:article/269 2011-06-30T10:44:15Z eurjchem:ART driver

Geometrical, electronic structure, nonlinear optical and spectroscopic investigations of 4-(phenylthio)phthalonitrile dye sensitizer for solar cells using quantum chemical calculations Anbarasan, Ponnusamy Munusamy Kumar, Palanivel Senthil Vasudevan, Kolandan Govindan, Raji Prakasam, Annamalai Geetha, Munusamy Dye Sensitizer Density Functional Theory Electronic Structure NBO Analysis Absorption Spectrum n → π* Transitions 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. Atlanta Publishing House LLC 2011-06-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/269 10.5155/eurjchem.2.2.206-213.269 European Journal of Chemistry; Vol. 2 No. 2 (2011): June 2011; 206-213 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/269/PDF