%0 Journal Article
%T Geometrical, electronic structure, nonlinear optical and spectroscopic investigations of 4-(phenylthio)phthalonitrile dye sensitizer for solar cells using quantum chemical calculations
%A Ponnusamy Munusamy Anbarasan
%A Palanivel Senthil Kumar
%A Kolandan Vasudevan
%A Raji Govindan
%J European Journal of Chemistry
%D 2011
%I 
%R 10.5155/eurjchem.2.2.206-213.269
%X 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¡ú¦Ð* transitions. The results were showed 4-(phenylthio) phthalonitrile used in Dye Sensitized Solar Cells (DSSC) give a good conversion efficiency.
%K Dye Sensitizer
%K Density Functional Theory
%K Electronic Structure
%K NBO Analysis
%K Absorption Spectrum
%K n ¡ú ¦Ð* Transitions
%U http://www.eurjchem.com/index.php/eurjchem/article/view/269