Geometrical, electronic structure, nonlinear optical and spectroscopic investigations of 4-(phenylthio)phthalonitrile dye sensitizer for solar cells using quantum chemical calculations
- 30 June 2011
- journal article
- Published by European Journal of Chemistry in European Journal of Chemistry
- Vol. 2 (2), 206-213
- https://doi.org/10.5155/eurjchem.2.2.206-213.269
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.Keywords
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