Nonfullerene acceptors (NFAs) have shown an outstanding performance upon producing highly efficient and sustainable organic solar cells (OSC). Recently, a growing group of researchers denoted to modify the structures of acceptor−donor−acceptor-type NFAs to raise the power conversion efficiencies (PCEs) when they are blended with a variety of polymer donors in OSC. In 2020, the ketone on the ending groups of BTP-IC were substituted for sulfonyl; the new NFA named BTP-IS was synthetized. The PCE of BTP-IS based OSC is 5.25% higher than that of the BTP-IC device. Based on this, the many-body Green’s function theory, combined with other quantum chemical methods, is conducted to study their ground electronic structures, excited states, and absorption spectra. The ground-state geometries, ionization energies, and the excited state energies are deeply sensitive to exchange-correlation functionals used in calculations. The lowest excited state energies calculated by full-BSE method using DFT-PBE as the starting point is 0.07~0.14 eV smaller than that by TDDFT-PBE method, which is more consistent with experimental data. This provided a methodology for future research on similar NFA systems. The first charge-transfer states and transfer mechanism of two molecules are proposed in this paper. Furthermore, we found that the reason for more efficient charge transport in BTP-IS-based OSC is the larger ionization energies and much weaker electron-hole interaction in BTP-IS. This finding is conducive to the better application of BTP-IS in OSC field.
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