Optoelectronic performance of anthracene-based dyes with modified Hagfeldt donors in dye-sensitized solar cells

The development of superior photoelectric dye molecules represents a critical focus in DSSC research. This study systematically examines the photoelectric characteristics of anthracene-based dyes (LC1 and LC4) featuring modified Hagfeldt donors under iodide-based electrolyte conditions. A comprehensive analysis of their geometric structures, energy levels, absorption spectra, optical responses, charge transfer mechanisms, and photovoltaic performance reveals that LC4 exhibits superior VOC (0.880 V), JSC (11.29 mA cm⁻²), and PCE (8.65%), and elucidates the reasons for the increased efficiency. Further N-substitution in LC4 to create LC4N and LC4NN significantly improves optoelectronic performance (LC4N: VOC = 0.882 V, JSC = 12.60 mA cm⁻², and PCE = 9.67%; LC4NN: VOC = 0.888 V, JSC = 12.78 mA cm⁻², and PCE = 9.88%). These findings indicate that the introduction of BTA as an auxiliary acceptor and the implementation of N-substitution strategies effectively enhance the photoelectric properties of the anthracene-based dyes, providing valuable design insights and theoretical support for improving DSSC efficiency and promoting sustainable solar energy utilization.