Computational Insights Into All-Fused Ring Non-Fullerene Acceptors for Enhanced Stability and Performance
Sairathna Choppella1, Sheik Haseena1, Mahesh Kumar Ravva1,2
1Department of Chemistry, SRM University-AP, Amaravati, India.
Journal of Computational Chemistry
|December 30, 2025
Summary
Researchers developed new all-fused non-fullerene acceptors (AFNFAs) by removing unstable chemical bridges. These novel materials enhance organic solar cell stability and performance, offering a promising path for efficient power conversion.
Area of Science:
- Materials Science
- Organic Electronics
- Photovoltaics
Background:
- Chemical stability and performance of non-fullerene acceptors (NFAs) are crucial for high power conversion efficiency (PCE) and device longevity in organic solar cells.
- Existing NFAs often face degradation and photoisomerization issues due to specific chemical structures like the vinylene bridge.
Purpose of the Study:
- To introduce a novel computational design strategy for enhancing the stability of non-fullerene acceptors.
- To design and evaluate all-fused non-fullerene acceptors (AFNFAs) by directly fusing core and end units to improve photochemical stability.
Main Methods:
- Computational design strategy.
- Density Functional Theory (DFT) simulations.
- Molecular Dynamics (MD) simulations.
Main Results:
- Designed novel all-fused non-fullerene acceptors (AFNFAs) by removing the vinylene bridge, improving photochemical stability.
- Simulations indicated superior optoelectronic properties, favorable bulk-phase morphologies, and highly ordered packing of acceptor dimers.
- Demonstrated efficient charge transport with minimal voltage losses related to exciton diffusion, dissociation, and energetic disorder.
Conclusions:
- The proposed AFNFAs, particularly those with imide end groups, represent promising candidates for developing stable, high-performance organic solar cells.
- This design strategy effectively addresses key stability challenges in non-fullerene acceptors.
- AFNFAs exhibit excellent potential for advancing organic solar cell technology.
Keywords:
density functional theory (DFT)molecular dynamics simulations (MD)non‐fullerene acceptors (NFA)organic solar cells (OSCs)screened range separated hybrid (SRSH)More Related Videos
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