فهرست نشریات علمی دسترسی آزاد ایران

This research explores the structural and electronic characteristics of novel CTF-0 derivatives (R-1MDC, R-2MDC, and R-3MDC) as potential non-fullerene acceptors for organic solar cells. Density Functional Theory and Time-Dependent DFT computations were carried out using the LSDA functional with the 6-31G (d, p) basis set under both gas-phase and chloroform solvent conditions. To evaluate the photovoltaic parameters of the designed molecules, TCNQ, a well-known standard acceptor, was used as a reference for assessing electronic performance and optimizing charge transfer properties. The incorporation of MDC groups markedly reduced the energy gap, lowering it from 2.85 eV in CTF-0 to 1.66 eV in the solvent phase, thereby enhancing light absorption. The open-circuit voltage exhibited an increasing trend, reaching 1.86 V in R-3MDC. The density of states and transition density matrix analyses confirmed significant improvements in charge transfer characteristics. This compound also demonstrated the power conversion efficiency of 27.49%, and a fill factor of 92.74%making it the most promising candidate. These results offer important guidance for designing efficient NFA materials with optimized electronic properties for solar energy conversion.