Theoretical Study on Functionalizing A–D–A Type Non‐Fullerene Acceptor by Fused Rings and Side Chains for Organic Solar Cells

• DOI: 10.1002/adts.202300624
• Publication Date: 2023-12-23T04:26:03Z
• Authors: Li Ma; Cai‐Rong Zhang; Mei‐Ling Zhang; Xiao‐Meng Liu; Ji‐Jun Gong; Yu‐Hong Chen; Zi‐Jiang Liu; You‐Zhi Wu; Hong‐Shan Chen
• Keywords: Side chain; Acceptor; HOMO/LUMO; Electron acceptor

Abstract The modification of fused rings in the central backbone, side chains, and end groups non‐fullerene acceptor (NFA) for organic solar cells (OSCs) can modulate properties photovoltaic performance. In order to investigate effect chains on performance, PBDB‐T is selected as electron donor IDTIC, IDIC, IDIC‐PhC6, IDIC‐C4Ph, 4TIC, ITIC‐OE, IDTTIC, ITC6‐IC, ITIC, C8‐ITIC are NFAs. Based quantum chemistry calculations, geometries, electronic structures, excitation properties, excited‐state lifetimes, electrostatic potentials (ESPs) monomer PBDB‐T:NFA complexes studied, rate constants charge transfer (CT), exciton dissociation (ED) recombination (CR) processes analyzed. results show that increase fused‐ring NFA's backbone by substituting phenyl or thienyl with bithiophene elevate highest occupied molecular orbital energies, reduce gap frontier induce red‐shift absorption spectrum, CT energy, improve ED rates. This work provides a detailed understanding tuning optoelectronic performance modifying extending backbones.