Cyanidin is widely considered as a potential natural sensitizer in dye-sensitized solar cells due to its promising electron-donating and electron-accepting abilities and cheap availability. We consider modifications of cyanidin structure in order to obtain broader UV-Vis absorption and hence to achieve better performance in DSSC. The modified molecule consists of cyanidin and the benzothiadiazolylbenzoic acid group, where the benzothiadiazolylbenzoic acid group is attached to the cyanidin molecule by replacing one hydroxyl group. The resulting structure was then computationally simulated by using the Spartan'10 software package. The molecular geometries, electronic structures, absorption spectra, and electron injections of the newly designed organic sensitizer were investigated in this work through density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations using the Gaussian'09W software package. Furthermore, TDDFT computational calculations were performed on cyanadin and benzothiadiazolylbenzoic acid separately, as reference. The computational studies on the new sensitizer have shown a reduced HOMO-LUMO gap; bathochromic and hyperchromic shifts of absorption spectra range up to near-infrared region revealing its enhanced ability to sensitize DSSCs.
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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