Theoretical investigation on the influence of electron-accepting substitutions in modulating the optoelectronic properties of dye-sensitized solar cells

we explore the efficiency of D-π-A organic dyes in dye-sensitized solar cells (DSSCs). Five dyes with varied acceptor sizes and geometric structures are studied. Quantum mechanics calculations, utilizing density functional theory (DFT) and time-dependent density functional theory (TD-DFT), are used to assess their efficacy. Each dye has a simple push-pull architecture, featuring an arylamine electron donor and a furan conjugated spacer, with different acceptor groups incorporated. By fabricating high-efficiency DSSCs with these designed dyes, we evaluate their performance as light-harvesting sensitisers. Key parameters, such as short-circuit current density, open-circuit voltage, light-harvesting efficiency (LHE), electronic injection-free energy (ΔG_inject), and regeneration driving forces (ΔG_reg), are studied using quantum mechanics calculations. Our aim is to gain insights into the potential of these dyes to enhance the efficiency of DSSCs. By analyzing their structural and functional properties, we can better understand their effectiveness as sensitisers. This research contributes to the expansion of cost-effective and highly efficient dye-sensitized solar cells.