Insights from Density Functional Theory on the Feasibility of Modified Reactive Dyes as Dye Sensitizers in Dye-Sensitized Solar Cell Applications

Recently, reactive dyes have attracted a lot of attention for dye-sensitized solar cell applications. This study endeavors to design dye sensitizers with enhanced efficiency photovoltaic cells by modifying the blue 5 (RB 5) and brown 10 10) dyes. Three different strategies were used sensitizers, their was compared using density functional theory (DFT). The optimized geometry, bang gap values, states, electrostatic potential surface analysis, theoretical FT-IR absorption spectra obtained. In first strategy, groups (electron-donating (C2H5), electron-withdrawing (–NO2) groups) anchored onto molecules, effect on charge transport properties evaluated DFT analysis. latter two designs based donor-?-acceptor strategy. second consisted intramolecular donor-acceptor regions separated benzodithiophene-based ?-spacer. third an external acceptor unit attached molecules through electron-donating strengths donor moieties in systems studied B3LYP/6-31G level calculations. quantum chemical analysis three revealed that anchoring (–NO2 C2H5) showed no impact properties. introduction ?-spacer improved conjugation which electron further when molecule containing It thus concluded attaching produced desired results both