Computational study of modification of cyanidin as high efficient organic sensitizer for dye sensitized solar cells


We report results of computational study of a newly designed cyanidin based molecular structure, P02, as efficient sensitizers for dye sensitized solar cells (DSSCs). To design this P02, widely used promising natural dye sensitizer cyanidin [1] is combined with α-cyanocinnamic acid and the resultant structure is computationally simulated by using SPARTAN’10 software package [2].

The moleculer geometries, electronic structures, absorption spectra and deprotonation enengies of newely designed organic sensitizer are investigated through density functional theory(DFT) and time-dependent density functional theory(TDDFT) approach using GAUSSIAN’09W software package [3]. Furthermore DFT and TDDFT computational calculations are performed on cyanadin too, as reference. The solvation effect in ethanol are included in all calculations.

The computational studies on the new dye have shown broadening of the absorption spectra in visible region with significant shifting towards a longer wavelength  compared to the cyanidin. Our computational study results indicated that the new dye P02 should exhibit better performance as a sensitizer due to its improved optical properties.


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