Modulating Molecular Electrostatic Potential Unlocks Efficient Exciton Dissociation in A-D-A-type Narrow Bandgap Acceptors-based Organic Solar Cells

Jin Li; Ping Jiang; Hao-Jia Ding; Ming-Tao Liu; Yue Zhen; Dan Liu; Jia-Nan Fang; Pei-Pei Zhu; Shen-Bo Zhu; Hua-Wei Hu; Xun-Fan Liao; Yi-Wang Chen

doi:10.1007/s10118-026-3655-0

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Modulating Molecular Electrostatic Potential Unlocks Efficient Exciton Dissociation in A-D-A-type Narrow Bandgap Acceptors-based Organic Solar Cells

RESEARCH ARTICLE | Updated：2026-03-26

- Modulating Molecular Electrostatic Potential Unlocks Efficient Exciton Dissociation in A-D-A-type Narrow Bandgap Acceptors-based Organic Solar Cells
  Enhanced Publication
- Chinese Journal of Polymer Science Vol. 44, Issue 8, Pages: 2534-2548(2026)
- Affiliations：
  
  a.Key Laboratory of Fluorine and Silicon for Energy Materials and Chemistry of Ministry of Education/National Engineering Research Center for Carbohydrate Synthesis, College of Chemistry and Materials, Jiangxi Normal University, Nanchang 330022, China
  b.State Key Laboratory of Advanced Fiber Materials & College of Materials Science and Engineering, Donghua University, Shanghai 201620, China
  c.College of Chemistry and Materials, Gannan Normal University, Ganzhou 341000, China
- Author bio：
  
  ppzhu@jxnu.edu.cn (P.P.Z.)
  xfliao@jxnu.edu.cn (X.F.L.)
  ywchen@ncu.edu.cn (Y.W.C.)
- Funds：
- DOI：10.1007/s10118-026-3655-0
  CLC：
- Received：29 December 2025，
  
  Accepted：10 March 2026，
  
  Online First：22 June 2026，
  
  Published：15 August 2026
- Accepted：
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Li, J.; Jiang, P.; Ding, H. J.; Liu, M. T.; Zhen, Y.; Liu, D.; Fang, J. N.; Zhu, P. P.; Zhu, S. B.; Hu, H. W.; Liao, X. F.; Chen, Y. W. Modulating molecular electrostatic potential unlocks efficient exciton dissociation in A-D-A-type narrow bandgap acceptors-based organic solar cells. Chinese J. Polym. Sci. 2026, 44, 2534–2548

Jin Li, Ping Jiang, Hao-Jia Ding, et al. Modulating Molecular Electrostatic Potential Unlocks Efficient Exciton Dissociation in A-D-A-type Narrow Bandgap Acceptors-based Organic Solar Cells[J]. Chinese Journal of Polymer Science, 2026, 44(8): 2534-2548.
Li, J.; Jiang, P.; Ding, H. J.; Liu, M. T.; Zhen, Y.; Liu, D.; Fang, J. N.; Zhu, P. P.; Zhu, S. B.; Hu, H. W.; Liao, X. F.; Chen, Y. W. Modulating molecular electrostatic potential unlocks efficient exciton dissociation in A-D-A-type narrow bandgap acceptors-based organic solar cells. Chinese J. Polym. Sci. 2026, 44, 2534–2548 DOI： 10.1007/s10118-026-3655-0.

Jin Li, Ping Jiang, Hao-Jia Ding, et al. Modulating Molecular Electrostatic Potential Unlocks Efficient Exciton Dissociation in A-D-A-type Narrow Bandgap Acceptors-based Organic Solar Cells[J]. Chinese Journal of Polymer Science, 2026, 44(8): 2534-2548. DOI： 10.1007/s10118-026-3655-0.

摘要

This work demonstrates that central-core side-chain fluorination effectively enhances the molecular electrostatic potential of A-D-A-type narrow-bandgap fused-ring electron acceptors

leading to strengthened intermolecular interactions and efficient exciton dissociation

ultimately achieving a power conversion efficiency of 13.32%

which is among the highest performances in this category-based organic solar cells.

Abstract

Multithiophene-based fused-ring electron acceptors (MFREAs) have demonstrated remarkable performance not only in organic solar cells

but also in other optoelectronic devices owing to their extended near-infrared absorption. However

an insufficient electrostatic potential (ESP) difference with the donor results in a weak intermolecular electric field (IEF)

which leads to low exciton dissociation efficiency. In addition

the narrow bandgap causes substantial energy loss (

loss

)

thereby restricting the open-circuit voltage. To address these problems

we developed two novel MFREAs

6TFIC-C11-4F and 6TFIC-C11-4Cl

which were developed from the typical molecule 6TIC-4F

via

central-core side-chain fluorination and terminal chlorination. Although core fluorination slightly attenuated the intramolecular charge transfer (ICT) effect

this strategy significantly increased the overall average ESP value

strengthening the donor-acceptor IEF

thereby facilitating exciton dissociation. Terminal chlorination enhanced the ICT effect

resulting in a red-shifted absorption spectrum and stronger IEF. Notably

6TFIC-C11-4F exhibited increased intermolecular interactions and reduced

stacking distances

leading to better charge transport. As a result

the PM6:6TFIC-C11-4F device achieved a decent power conversion efficiency of 13.32%

significantly outperforming the PM6:6TIC-4F device (10.52%). In addition

the PM6:6TFIC-C11-4Cl device demonstrated reduced

loss

and a higher short-circuit current density

validating the potential of central-core side-chain fluorination and terminal chlorination in designing high-performance MFREAs.

关键词

Keywords

references

[Liu, M.; Zhu, P.; Lai, S.; Zhang, X.; Fu, Y.; Xue, L.; Liu, D.; Feng, K.; Lu, X.; Guo, X.; Liao, X.; Chen, Y. Regulating molecular structure of S, N-heteroacene non-fullerene acceptors to achieve efficient photoelectric properties. Chin. J. Chem . 2025 , 43 , 13−22..

Zheng, X.; Wang, Y.; Chen, T.; Kong, Y.; Wu, X.; Zhou, C.; Luo, Q.; Ma, C. Q.; Zuo, L.; Shi, M.; Chen, H. Realizing record efficiencies for ultra-thin organic photovoltaics through step-by-step optimizations of silver nanowire transparent electrodes. FlexMat 2024 , 1 , 221−233..

Liao, X.;Liu, M.; Pei, H.; Zhu, P.; Xia, X.; Chen, Z.; Zhang, Y.; Wu, Z.; Cui, Y.; Xu, G.; Gao, M.; Ye, L.; Ma, R.; Liu, T.; Lu, X.; Zhu, H.; Chen, Y. Regulating crystallinity mismatch between donor and acceptor to improve exciton/charge transport in efficient organic solar cells. Angew. Chem. Int. Ed. 2024 , 63 , e202318595..

Ma, R.; Luo, Z.; Zhang, Y.; Zhan, L.; Jia, T.; Cheng, P.; Yan, C.; Fan, Q.; Liu, S.; Ye, L.; Zhang, G.; Xu, X.; Gao, W.; Wu, Y.; Wu, J.; Li, Y.; Liu, Y.; Liu, F.; Song, J.; Chen, H.; Chen, W.; Zhang, X.; Liu, Y.; Yuan, J.; Liu, Q.; Kan, Z.; Yin, H.; Li, X.; Ma, Y.; Deng, D.; Zhu, L.; Huo, Y.; Fan, B.; Fu, H.; Liao, X.; Hu, H.; Li, C.; Yu, R.; Hu, H.; Yao, Z.; Cai, Y.; Qian, D.; Cui, Y.; Yao, H.; Xu, B.; Kan, B.; Gao, K.; Duan, C.; Hu, X.; Sun, H. Organic solar cells: beyond 20%. Sci. China Mater. 2025 , 68 , 1689−1701..

Luo, X.; Yu, J.; Tang, H.; Cai, H.; Xiong, W.; Zhang, K.; Huang, F.; Cao, Y. Self-doped conjugated polymers with electron-deficient quinone units for enhanced electron transport in highly efficient organic solar cells. FlexMat 2024 , 1 , 105−115..

Li, X.; Kong, X.; Sun, G.; Li, Y. Organic small molecule acceptor materials for organic sol ar cells. eScience 2023 , 3 , 100171..

Nelson, J. Polymer: fullerene bulk heterojunction solar cells. Mater. Today 2011 , 14 , 462−470..

Zhao, J.; Li, Y.; Yang, G.; Jiang, K.; Lin, H.; Adel, H.; Ma, W.; Yan, H. Efficient organic solar cells processed from hydrocarbon solvents. Nat. Energy 2016 , 1 , 15027..

Huang, Y.; Kramer, E. J.; Heeger, A. J.; Bazan, G. C. Bulk heterojunction solar cells: morphology and performance relationships. Chem. Rev. 2014 , 114 , 7006−7043..

Zhao, W.; Ye, L.; Zhang, S.; Sun, M.; Hou, J. A universal halogen-free solvent system for highly efficient polymer solar cells. J. Mater. Chem. A 2015 , 3 , 12723−12729..

Lin, Y.; Wang, J.; Zhang, Z.; Bai, H.; Li, Y.; Zhu, D.; Zhan, X. An electron acceptor challenging fullerenes for efficient polymer solar cells. Adv. Mater. 2015 , 27 , 1170−1174..

Zhao, W.; Li, S.; Yao, H.; Zhang, S.; Zhang, Y.; Yang, B.; Hou, J. Molecular optimization enables over 13% efficiency in organic solar cells. J. Am. Chem. Soc. 2017 , 139 , 7148−7151..

Xia, T.; Li, C.; Ryu, H. S.; Guo, J.; Min, J.; Woo, H. Y.; Sun, Y. Efficient fused-ring extension of A-D-A-type non-fullerene acceptors by a symmetric replicating core unit strategy. Chem. Eur. J. 2020 , 26 , 12411−12417..

Zhang, H.; Yao, H.; Hou, J.; Zhu, J.; Zhang, J.; Li, W.; Yu, R.; Gao, B.; Zhang, S.; Hou, J. Over 14% efficiency in organic solar cells enabled by chlorinated nonfullerene small-molecule acceptors. Adv. Mater. 2018 , 30 , 1800613..

Dai, S.; Zhao, F.; Zhang, Q.; Lau, T.-K.; Li, T.; Liu, K.; Ling, Q.; Wang, C.; Lu, X.; You, W.; Zhan, X. Fused nonacyclic electron acceptors for efficient polymer solar cells. J. Am. Chem. Soc. 2017 , 139 , 1336−1343..

Dai, S.; Li, T.; Wang, W.; Xiao, Y.; Lau, T.; Li, Z.; Liu, K.; Lu, X.; Zhan, X. Enhancingthe performance of polymer solar cells via core engineering of NIR-absorbing electron acceptors. Adv. Mater. 2018 , 30 , 1706571..

Liao, X.; Yao, Z.; Gao, K.; Shi, X.; Zuo, L.; Zhu, Z.; Chen, L.; Liu, F.; Chen, Y.; Jen, A. K. -Y. Mapping nonfullerene acceptors with a novel wide bandgap polymer for high performance polymer solar cells. Adv. Energy Mater. 2018 , 8 , 1801214..

Shi, X.; Liao, X.; Gao, K.; Zuo, L.; Chen, J.; Zhao, J.; Liu, F.; Chen, Y.; Jen, A. K. -Y. An electron acceptor with broad visible-NIR absorption and unique solid state packing for as-cast high performance binary organic solar cells. Adv. Funct. Mater. 2018 , 28 , 1802324..

Zhang, J.; Xu, G.; Tao, F.; Zeng, G.; Zhang, M.; Yang, Y. (Michael); Li, Y.; Li, Y. Highly efficient semitransparent organic solar cells with color rendering index approaching 100. Adv. Mater. 2019 , 31 , 1807159..

Chang, Y.; Zhu, X.; Zhu, L.; Wang, Y.; Yang, C.; Gu, X.; Zhang, Y.; Zhang, J.; Lu, K.; Sun, X.; Wei, Z. Regioregular narrow bandgap copolymer with strong aggregation ability for high-performance semitransparent photovoltaics. Nano Energy 2021 , 86 , 106098..

Li, Y.; Lin, J. D.; Liu, X.; Qu, Y.; Wu, F. P.; Liu, F.; Jiang, Z. Q.; Forrest, S . R. Near-infrared ternary tandem solar cells. Adv. Mater. 2018 , 30 , 1804416..

Liu, Y.; Cheng, P.; Li, T.; Wang, R.; Li, Y.; Chang, S. Y.; Zhu, Y.; Cheng, H. W.; Wei, K. H.; Zhan, X.; Sun, B.; Yang, Y. Unraveling sunlight by transparent organic semiconductors toward photovoltaic and photosynthesis. ACS Nano 2019 , 13 , 1071−1077..

Liu, S.; Li, H.; Wu, X.; Chen, D.; Zhang, L.; Meng, X.; Tan, L.; Hu, X.; Chen, Y. Pseudo-planar heterojunction organic photovoltaics with optimized light utilization for printable solar windows. Adv. Mater. 2022 , 34 , 2201604..

Wang, J.; Zhang, J.; Zhou, Y.; Liu, H.; Xue, Q.; Li, X.; Chueh, C.-C.; Yip, H.-L.; Zhu, Z.; Jen, A. K. Y. Highly efficient all-inorganic perovskite solar cells with suppressed non-radiative recombination by a lewis base. Nat. Commun. 2020 , 11 , 177..

Li, C.; Wang, H.; Wang, F.; Li, T.; Xu, M.; Wang, H.; Wang, Z.; Zhan, X.; Hu, W.; Shen, L. Ultrafast and broadband photodetectors based on a perovskite/organic bulk heterojunction for large-dynamic-range imaging. Light Sci. Appl. 2020 , 9 , 31..

Li, C.; Jiang, G.; Yu, J.; Ji, W.; Liu, L.; Zhang, P.; Du, J.; Zhan, C.; Wang, J.; Tang, B. Z. Fluorination enhances NIR-II emission and photothermal conversion efficiency of phototheranostic agents for imaging-guided cancer therapy. Adv. Mater. 2023 , 35 , 2208229..

Liao, X.; Xie, W.; Han, Z.; Cui, Y.; Xia, X.; Shi, X.; Yao, Z.; Xu, X.; Lu, X.; Chen, Y. NIR photodetectors with highly efficient detectivity enabled by 2D fluorinated dithienopicenocarbazole-based ultra-narrow bandgap acceptors. Adv. Funct. Mater. 2022 , 32 , 2204255..

Dai, S.; Zhou, J.; Lau, T.-K.; Rech, J. J.; Liu, K.; Xue, P.; Xie, Z.; Lu, X.; You, W.; Zhan, X. Effects of fluorination position on fused-ring electron acceptors. Small Struct. 2020 , 1 , 2000006..

Yao, Z.; Cao, X.; Bi, X.; He, T.; Li, Y.; Jia, X.; Liang, H.; Guo, Y.; Long, G.; Kan, B.; Li, C.; Wan, X.; Chen, Y. Complete peripheral fluorination of the small-molecule acceptor in organic solar cells yields efficiency over 19%. Angew. Chem. Int. Ed. 2023 , 135 , e202312630..

Aldrich, T. J.; Matta, M.; Zhu, W.; Swick, S. M.; Stern, C. L.; Schatz, G. C.; Facchetti, A.; Melkonyan, F. S.; Marks, T. J. Fluorination effects on indacenodithienothiophene acceptor packing and electronic structure, end-group redistribution, and solar cell photovoltaic response. J. Am. Chem. Soc. 2019 , 141 , 3274−3287..

Wang, J.; Chen, H.; Li, C.; Lin, Y.; Yang, Y.; Ma, Z.; Lu, Y. Synergistic direct and indirect central unit fluoridation of non-fullerene acceptor enables high-efficiency organic solar cells. Chem. Eng. J. 2023 , 477 , 147091..

[Liu, K.; Jiang, Y.; Ran, G.; Liu, F.; Zhang, W.; Zhu, X. 19.7% efficiency binary organic solar cells achieved by selective core fluorination of nonfullerene electron acceptors. Joule 2024 , 8, 835−851..

Xie, M.; Shi, Y.; Zhu, L.; Zhang, J.; Cheng, Q.; Zhang, H.; Yan, Y.; Zhu, M.; Zhou, H.; Lu, K.; Wei, Z. Selective halogenation of central and end-units of nonfullerene acceptors enables enhanced molecular packing and photovoltaic performance. Energy Environ. Sci. 2023 , 16 , 3543−3551..

Meng, D.; Zheng, R.; Zhao, Y.; Zhang, E.; Dou, L.; Yang, Y. Near-infrared materials: the turning point of organic photovoltaics. Adv. Mater. 2022 , 34 , 2107330..

Li, Z.; Wang, X.; Zheng, N.; Saparbaev, A.; Zhang, J.; Xiao, C.; Lei, S.; Zheng, X.; Zhang, M.; Li, Y.; Xiao B.; Yang, R. Over 17% efficiency all-small-molecule organic solar cells based on an organic molecular donor employing a 2D side chain symmetry breaking strategy. Energy. Environ. Sci . 2022 , 15 , 4338−4348..

Wei, W.; Zhou, X.; Pang, S.; Zhou, J.; Yuan, X.; Li, J.; Chen, Y.; Pan, L.; Xie, Z.; Wu, H.; Huang, F.; Cao, Y.; Duan, C. A-D-A’-D-A type nonfused ring electron acceptors for efficient organic solar cells via synergistic molecular packing and orientation control. Aggregate 2024 , 5 , e488..

Miao, W.; Liu, Y.; Wu, Y.; Liang, J.; Xiong, J.; Hu, T.; He, Y.; Chen, L.; Shan, J.; Wang, X.; Yang, R. Energy disorder suppression, charge transport channel establishment by integrating four-arm donor molecule for high-performance organic solar cells. Adv. Funct. Mater. 2025 , 35 , 2501143..

[Chen, J.; Wu, Y.; Chen, L.; Liao, Y.; Zhu, Y.; Saparbaev, A.; Wan, M.; Wu, J.; Li, Y.; Xiang, H.; Saidkulova, A.; Wang, X.; Yang, R. “1+2” alloy-like strategy: restricting molecular diffusion enables highly thermally-stable and efficient organic solar cells. Adv. Funct. Mater . 2025 , 35 , e08397 ..

Tao, J.; Yang, K.; Qiu, D.; Wang, C.; Zhang, H.; Lv, M.; Zhang, J.; Lu, K.; Wei, Z. Synergetic optimizing quinoxaline and selenophene substitution in non-fullerene acceptors for efficient organic solar cells. Nano Energy 2024 , 125 , 109540..

Zou, Y.; Chen, H.; Bi, X.; Xu, X.; Wang, H.; Lin, M.; Ma, Z.; Zhang, M.; Li, C.; Wan, X.; Long, G.; Zhaoyang, Y.; Chen, Y. Peripheral halogenation engineering controls molecular stacking to enable highly efficient organic solar cells. Energy Environ. Sci. 2022 , 15 , 3519−3533..

Cui, Y.; Yao, H.; Zhang, J.; Zhang, T.; Wang, Y.; Hong, L.; Xian, K.; Xu, B.; Zhang, S.; Peng, J.; Wei, Z.; Gao, F.; Hou, J. Over 16% efficiency organic photovoltaic cells enabled by a chlorinated acceptor with Increased open-circuit voltages. Nat. Commun. 2019 , 10 , 2515..

Zong, G.; Li, M.; Jin, K.; Xu, Z.; Zhang, L.; Ma, N.; Wang, J.; Wang, G.-W.; Xiao, Z.; Ding, L. Low-bandgap small molecule acceptors with asymmetric side chains. Mater. Chem. Front. 2022 , 6 , 1858−1864..

Lu, T.; Chen, F. Multiwfn: a multifunctional wavefunction analyzer. J. Comput. Chem. 2012 , 33 , 580−592..

Lu, T. A comprehensive electron wavefunction analysis toolbox for chemists, multiwfn. J. Chem. Phys. 2024 , 161 , 082503..

Cheng, F.; Lai, S.; Zhang, Y.; Xue, L.; Xia, X.; Zhu, P.; Lu, X.; Liao, X.; Chen, Y. Random terpolymer based on simple siloxane-functionalized thiophene unit enabling high-performance non-fullerene organic solar cells. Chinese J. Polym. Sci. 2024 , 42 , 311−321..

Zhang, L.; Mao, H.; Huang, L.; Hu, L.; Wang, X.; Tan, L.; Chen, Y. Achieving improved stability and minimal non-radiative recombination loss for over 18% binary organic photovoltaics via versatile interfacial regulation strategy. Sci. China Chem. 2022 , 6 , 1623−1633..

An, K.; Zhong, W.; Peng, F.; Deng, W.; Shang, Y.; Quan, H.; Qiu, H.; Wang, C.; Liu, F.; Wu, H.; Li, N.; Huang, F.; Ying, L. Mastering morphology of non-fullerene acceptors towards long-term stable organic solar cells. Nat. Commun. 2023 , 14 , 2688..

Wang, J .; Wang, Y.; Bi, P.; Chen, Z.; Qiao, J.; Li, J.; Wang, W.; Zheng, Z.; Zhang, S.; Hao, X.; Hou, J. Binary organic solar cells with 19.2% efficiency enabled by solid additive. Adv. Mater. 2023 , 35 , 2301583..

Zhang, H. L.; Wang, Y. T.; Sun, W. J.; Zhang, Y.; Zhang, B. Y.; Ding, Y. T.; Zhang, Z. Q.; Meng, L.; Huang, K.; Ma, W. Integrated omnidirectional design of non-volatile solid additive enables binary organic solar cells with efficiency exceeding 19.5%. Angew. Chem. Int. Ed. 2025 , 64 , e202417643..

Cui, Y.; Zhu, P.; Hu, H.; Xia, X.; Lu, X.; Yu, S.; Tempeld, H.; Eichel, R.; Liao, X.; Chen, Y. Impact of electrostatic interaction on non-radiative recombination energy losses in organic solar cells based on asymmetric acceptors. Angew. Chem. Int. Ed. 2023 , 62 , e202304931..

Ma, L.; Yao, H.; Wang, J.; Xu, Y.; Gao, M.; Zu, Y.; Cui, Y.; Zhang, S.; Ye, L.; Hou, J. Impact of electrostatic interaction on bulk morphology in efficient donor-acceptor photovoltaic blends. Angew. Chem. Int. Ed. 2021 , 60 , 15988−15994..

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