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Noncovalent Macrocyclic Encapsulation via Terminal "Dynamic Locking" Enabling High-Performance Nonfused Ring Electron

Yuanyuan Zhou^1,2, Qianqian Zhu¹, Nan Wei³

¹School of Materials Science and Engineering, Henan Engineering Research Center for Flexible Composite and Intelligent Devices, Henan Normal University, Xinxiang 453007, China.

Journal of the American Chemical Society

|June 4, 2026

Summary

Designing high-performance nonfused ring electron acceptors (NFREAs) is challenging. A novel macrocyclic encapsulation strategy using phenyl terminal chains on the 3TT core enhances charge transport and boosts organic solar cell efficiency to 18.40%.

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Area of Science:

Materials Science
Organic Electronics
Supramolecular Chemistry

Background:

Designing high-performance nonfused ring electron acceptors (NFREAs) is critical for advancing organic solar cells (OSCs).
Achieving efficient charge transport necessitates precise control over molecular packing and aggregation.
Current NFREA designs face challenges in optimizing these properties.

Purpose of the Study:

To develop a novel molecular strategy for high-performance NFREAs.
To investigate the effect of noncovalent macrocyclic encapsulation on charge transport and device performance.
To synthesize and characterize a new NFREA, 3TT-Ph1, utilizing this strategy.

Main Methods:

Designed and synthesized 3TT-Ph1 featuring terminal phenyl lateral chains on a trithieno[3,2-b]thiophene (3TT) core.
Utilized C-H···π and π-π interactions for intramolecular macrocyclic locking.
Fabricated organic solar cells using D18:3TT-Ph1 and evaluated their performance.

Main Results:

The synthesized 3TT-Ph1 demonstrated effective charge transport due to the encapsulated core and dynamic locking.
Devices based on D18:3TT-Ph1 achieved a champion power conversion efficiency (PCE) of 18.40%.
This represents a significant improvement over control molecules (42% and 19% enhancement).

Conclusions:

Noncovalent macrocyclic encapsulation via aromatic functionalization is a viable strategy for designing high-performance NFREAs.
This approach enables efficient charge transport channels and good solution processability.
The developed NFREA design offers a promising pathway for next-generation organic solar cells.