ArticleACS omega2026
Probing Side-Chain Engineering for Modulating Exciton Dynamics in Non‑fullerene Acceptors.
Article in ACS omega, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed.
- Multiscale Numerical Modelling and Structural Design of Bulk Heterojunction Nanocomposites for Organic Photovoltaics: From Molecular Interfaces to Device Optimization.Materials (Basel, Switzerland) · 2026Review
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
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 groups introduce partial conjugative perturbations, resulting in distinct energy level shifts. Despite similar optical gaps (∼2.27 eV), these electronic modulations critically impact exciton dynamics as revealed by ultrafast transient absorption spectroscopy (UTAS). PDIEH exhibits deeper LUMO levels and prolonged charge-separated lifetimes, while PDIIN shows faster recombination. This study establishes a chemically intuitive framework where side-chain engineering enables predictive control of electronic properties and charge behavior in organic photovoltaics.
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Registered trials
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