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To investigate geometric and electronic structure, a theoretical study isperformed on the Carbz-PAHTDDT (S9) organic dye sensitizer. This dye has areported promising efficiency when coupled with ferrocene-based electrolytecomposition. The present study indicated that the long-range correction to thetheoretical model in the time-dependent density functional theory is importantto produce accurate absorption wavelengths. In the present study, the chemicalstructure of the original Carbz-PAHTDDT dye on the {\pi}-conjugated bridge isalso rationally changed to produce new dyes aiming at enhancing the spectralresponse as a desirable property of organic dyes in DSSC application. Thetheoretical studies on the new dyes have shown a significant red-shifting andbroadening of their absorption spectra.

Improving the electronic and optical properties of Carbz-PAHTDDT-based dyes through chemical modifications