Design, synthesis, and theoretical analysis of anthracene-based sensitizers for enhanced dye-sensitized solar cell efficiency

Abstract In this theoretical study, we systematically designed and analyzed a series of anthracene-based donor–π–acceptor (D-π-A) sensitizers for dye-sensitized solar cells (DSSCs) using Density Functional Theory (DFT). Four dyes ( Mn-1 to Mn-4 ) featured diverse substituents on the acceptor moiety, including carboxylic acid, chloro, and nitro groups. The structural, electronic, and optical properties of the sensitizers were investigated to elucidate their intramolecular charge transfer (ICT) efficiencies and impacts on photovoltaic performance. Computational analyses revealed that Mn-2 and Mn-4 , which feature carboxylic acid and nitro groups, respectively, exhibited superior electronic properties, including optimal HOMO–LUMO energy alignment, reduced energy band gaps, and enhanced charge transfer characteristics. Mn-2 has emerged as the best candidate, demonstrating efficient electron injections and minimized recombination losses, supported by its favorable light-harvesting efficiency and open circuit voltage. These findings highlight the importance of molecular engineering in optimizing the sensitizer performance of high-efficiency DSSCs. This study provides valuable theoretical insights into the design of next-generation photovoltaic devices.