Engineering of W-shaped benzodithiophenedione-based small molecular acceptors with improved optoelectronic properties for high efficiency organic solar cells

In the current study, with the objective to improve the overall performance of organic solar cells, seven new W-shaped small molecular acceptors – were developed theoretically by the end-group alteration of the reference (WR) molecule. The MPW1PW91 functional with the basis set 6-31G(d,p) was used to explore the optoelectronic properties of the WR and W1–W7 molecules and the time-dependent self-consistent filed (TD-SCF) simulation was used to investigate the solvent-state calculations. The several explored photovoltaic attributes were the absorption spectra, excitation energies, bandgap between the FMOs, oscillator strength, full width at half maximum, light-harvesting efficiency, transition density matrices, open-circuit voltage, fill factor, density of states, binding energy, interaction coefficient, etc. Overall, the results revealed a bathochromic shift in the absorption maxima (λ(max)), a reduced HOMO–LUMO gap (E(gap)), and smaller excitation energy (E(x)) of the altered molecules as compared to the WR molecule. Some of the optoelectronic aspects of a well-known fused ring based acceptor named Y6 are also compared with the studied W-shaped molecules. Additionally, the W1 molecule presented the smallest E(gap), along with highest λ(max) and the lowest E(x), amongst all, in both the evaluated media (gas and solvent). The open circuit voltage (V(OC)) of all the considered small molecular acceptors was calculated by pairing them with the PTB7-Th donor. Here, W6 and W7 displayed the best results for the V(OC) (1.48 eV and 1.51 eV), normalized V(OC) (57.25 and 58.41) and FF (0.9131 and 0.9144). Consequently, in light of the results of this research, the altered molecules could be considered for practical implementation in the manufacturing of OSCs with improved photovoltaic capabilities.