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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

Author(s): Ponnusamy Munusamy Anbarasan | Palanivel Senthil Kumar | Kolandan Vasudevan | Raji Govindan | Annamalai Prakasam | Munusamy Geetha

Journal: European Journal of Chemistry
ISSN 2153-2249

Volume: 2;
Issue: 2;
Start page: 206;
Date: 2011;
Original page

Keywords: 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.
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