Ab Initio Study of Two-Dimensional Cross-Shaped Non-Fullerene Acceptors for Efficient Organic Solar Cells

In the present work, five novel non-fullerene acceptor molecules are represented to explore the significance of organic solar cells (OSCs). The electro-optical properties of the designed A–D–A-type molecules rely on the central core donor moiety associated with different halogen families such as fluorine, chlorine, and bromine atoms and acyl, nitrile, and nitro groups as acceptor moieties. Among these, M1 exhibits the maximum absorption (λmax) at 728 nm in a chloroform solvent as M1 has nitro and nitrile groups in the terminal acceptor, which is responsible for the red shift in the absorption coefficient as compared to R (716 nm). M1 also shows the lowest value of the energy band gap (2.07 eV) with uniform binding energy in the range of 0.50 eV for all the molecules. The transition density matrix results reveal that easy dissociation of the exciton is possible in M1. The highest value of the dipole moment (4.6 D) indicates the significance of M4 and M2 in OSCs as it reduces the chance of charge recombination. The low value of λe is given by our designed molecules concerning reference molecules, indicating their enhanced electron mobility. Thus, these molecules can serve as the most economically efficient material. Hence, all newly designed non-fullerene acceptors provide an overview for further development in the performance of OSCs.