Probing Side-Chain Engineering for Modulating Exciton Dynamics in Non‑fullerene Acceptors.

ABSTRACT: The last 2 years have witnessed rapid progress in organic solar cells (OSCs), and precise modulation of frontier orbital energies without compromising light absorption is crucial for optimizing organic semiconductors. This study presents a predictive side-chain engineering approach for non-fullerene acceptors (NFAs) using quantum-chemical calculations to identify substituents that selectively shift the HOMO and LUMO levels while preserving the optical bandgap. Guided by structural and excited-state simulations, two non-fullerene acceptors, PDIEH and PDIIN, were designed, incorporating flexible 2-ethylhexyl and rigid indanyl groups, respectively. Electronic structure modeling revealed that flexible alkyl groups stabilize the electronic structure via inductive effects, whereas rigid aromatic

SUBMITTER: Jain S 

PROVIDER: S-EPMC12809543 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature