Computation-Guided Placement of Nonfullerene Acceptor Core Halogenation for High-Performance Organic Solar Cells.

ABSTRACT: The strategic molecular design of nonfullerene acceptors (NFAs) plays a crucial role in enhancing the efficiency of organic solar cells (OSCs). Here, working from first-principles theoretical computation, we report a new series of quinoxaline-based NFAs (Qx-PhHal, where Hal = F, Cl, or Br) with varying halogen substitution on the central acceptor core of the molecules to investigate their impact on OSC performance. Notably, OSCs incorporating the brominated NFA demonstrate a significantly higher power conversion efficiency (PCE = 17.58%) than those with fluorinated or chlorinated NFAs (∼14%). Theoretical and experimental analyses reveal that bromination enhances electrostatic interactions, donor-acceptor miscibility, crystallinity, and fibrillar film morphology versus the other halo

SUBMITTER: Chen Y 

PROVIDER: S-EPMC12814343 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature