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As emphasized in a recent review article [Chem. Rev. 122, 14180 (2022)],organic solar cell (OSC) photoconversion efficiency has been rapidly evolvingwith results increasingly comparable to those of traditional inorganic solarcells. Historically, OSC performance improvement focused first on themorphology of P3HT:PC61BM solar cells then went through different stages toshift lately interest towards nonfullerene acceptors (NFAs) as a replacement ofPC61BM acceptor (ACC) molecule. Here, we use density-functional theory (DFT)and time-dependent (TD) DFT to investigate four novel NFAs of A-D-A(acceptor-donor-acceptor) form derived from the recently synthesized IDIC-4Cl[Dyes and Pigments 166, 196 (2019)]. Our level of theory is carefully evalutedfor IDIC-4Cl and then applied to the four novel NFAs in order to understand howchemical modifications lead to physical changes in cyclic voltammetry (CV)frontier molecular orbital (FMO) energies and absorption spectra insolution.Finally we design and apply a new type of Scharber plot for NFAs basedupon some simple but we think reasonable assumptions. Unlike the originalScharber plots where a larger DON band gap favors a larger PCE, our modifiedScharber plot reflects the fact that a smaller ACC band gap may favor PCE byfilling in gaps in the DON acceptor spectrum. We predict that only thecandidate molecule with the least good acceptor A, with the highest frontiermolecular orbital energies, and one of the larger CV lowest unoccupiedmolecular orbital (LUMO) highest unoccupied molecular orbital (HOMO) gaps, willyield a PM6:ACC PCE exceeding that of the parent IDIC-4Cl ACC. This candidatealso shows the largest oscillator strength for the primary 1 (HOMO,LUMO)charge-transfer transition and the largest degree of delocalization of chargetransfer of any of the ACC molecules investigated here.

Density-Functional Theory (DFT) and Time-Dependent DFT Study of the  Chemical and Physical Origins of Key Photoproperties of End-Group Derivatives  of the Nonfullerene Bulk Heterojunction Organic Solar Cell Acceptor Molecule  IDIC