Abstract
Utilizing computational techniques, twenty-four dyes were designed based on carbazole and furofuran (unsubstituted and methoxy substituted), cyanovinyl, and cyanoacrylic acid and optimized for dye-sensitized solar cell (DSSC) applications. The effect of π-spacers arrangement and the effect of substitution of methoxy group on both donor and π-spacer were investigated. From DFT analysis, oscillator strength (f), band gap (Eg) and energy level values are calculated and they demonstrate the intermolecular charge transfer (ICT) and charge separation. The TDDFT analysis was done to find efficient sensitizers with maximum absorption in the visible region. The free energy calculation was also performed, which revealed that all the designed dyes exhibit quick electron injection (ΔGinj) and dye regeneration (ΔGreg) processes. The influence of π-spacer arrangement and addition of methoxy group on both donor and π-spacers in optoelectronic properties, electrochemical properties, and other properties were thoroughly discussed and also analyzed to predict efficient sensitizer for DSSC application.
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