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

  • Anbarasan P
  • Kumar P
  • Vasudevan K
  • et al.
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Abstract

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

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Anbarasan, P. M., Kumar, P. S., 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. https://doi.org/10.5155/eurjchem.2.2.206-213.269

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