Heterocyclic π-linkers for reduced energy dissipation in symmetrical IDT-core-based non-fullerene acceptors: a route to efficient organic solar cells.

ABSTRACT: Achieving high power conversion efficiency (PCE) remains a major challenge in advancing organic solar cells (OSCs). In the field of organic photovoltaics (OPVs), substantial progress has been made in tuning molecular structures to enhance the PCE, yet innovative material design strategies targeting improved efficiency are still urgently needed. In this work, five novel A-π-D-π-A structured non-fullerene acceptor molecules (IDT1-IDT5) based on the IDT-ED-4F core are designed using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods to explore their optoelectronic properties in both gas and solvent phases. Among these, IDT3 exhibited the lowest energy gap (E _g = 1.35 eV), the lowest electron reorganization energy (λ _e = 0.00578 eV), and

SUBMITTER: Naeem H 

PROVIDER: S-EPMC12529793 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature