Alteration of the central core of a DF-PCIC chromophore to boost the photovoltaic applications of non-fullerene acceptor based organic solar cells

Modifying the central core is a very efficient strategy to boost the performance of non-fullerene acceptors. Herein five non-fullerene acceptors (M1-M5) of A-D-D'-D-A type were designed by substituting the central acceptor core of the reference (A-D-A'-D-A type) with different strongly conjugated and electron donating cores (D') to enhance the photovoltaic attributes of OSCs. All the newly designed molecules were analyzed through quantum mechanical simulations to compute their optoelectronic, geometrical, and photovoltaic parameters and compare them to the reference. Theoretical simulations of all the structures were carried out through different functionals with a carefully selected 6-31G(d,p) basis set. Absorption spectra, charge mobility, dynamics of excitons, distribution pattern of electron density, reorganization energies, transition density matrices, natural transition orbitals and frontier molecular orbitals, respectively of the studied molecules were evaluated at this functional. Among the designed structures in various functionals, M5 showed the most improved optoelectronic properties, such as the lowest band gap (2.18 e V), highest maximum absorption (720 nm), and lowest binding energy (0.46 eV) in chloroform solvent. Although the highest photovoltaic aptitude as acceptors at the interface was perceived to be of M1, its highest band gap and lowest absorption maxima lowered its candidature as the best molecule. Thus, M5 with its lowest electron reorganization energy, highest light harvesting efficiency, and promising open-circuit voltage (better than the reference), amongst other favorable features, outperformed the others. Conclusively, each evaluated property commends the aptness of designed structures to augment the power conversion efficiency (PCE) in the field of optoelectronics in one way or another, which reveals that a central un-fused core having an electron-donating capability with terminal groups being significantly electron withdrawing, is an effective configuration for the attainment of promising optoelectronic parameters, and thus the proposed molecules could be utilized in future NFAs.