Side Chain Engineering of Benzotriazole-based Non-fullerene Acceptors for Tuning Structure and Photovoltaic Properties

Ge-jing Wang; Long-zhen You; Zheng-qi Liu; Ru-xue Ding; Xu-bing Bai; Xiao-ming Li; Yun-hao Cai

doi:10.11777/j.issn1000-3304.2026.26048

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Side Chain Engineering of Benzotriazole-based Non-fullerene Acceptors for Tuning Structure and Photovoltaic Properties

更新时间：2026-03-11

- Side Chain Engineering of Benzotriazole-based Non-fullerene Acceptors for Tuning Structure and Photovoltaic Properties
- Acta Polymerica Sinica Pages: 1-12(2026)
- 作者机构：
  
  1.临沂大学材料科学与工程学院临沂 276000
  2.中国科学院大学材料科学与光电技术学院北京 100049
  3.青岛大学纺织服装学院青岛 266071
- 作者简介：
  
  Long-zhen You, E-mail: youlongzhen@lyu.edu.cnYun-hao Cai, E-mail: caiyunhao@ucas.ac.cn
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2026.26048
  CLC：
- CSTR：32057.14.GFZXB.2026.7571
- Received：09 February 2026，
  
  Accepted：28 February 2026，
  
  Online First：11 March 2026，
- 稿件说明：
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王格婧, 尤龙震, 刘正琪, 丁汝雪, 白栩冰, 李晓明, 蔡芸皓. 侧链调控苯并三氮唑类非富勒烯受体的结构与光伏性能. 高分子学报, doi: 10.11777/j.issn1000-3304.2026.26048.

Wang, G. J.; You, L. Z.; Liu, Z. Q.; Ding, R. X.; Bai, X. B.; Li, X. M.; Cai, Y. H. Side chain engineering of benzotriazole-based non-fullerene acceptors for tuning structure and photovoltaic properties. Acta Polymerica Sinica (in Chinese), doi: 10.11777/j.issn1000-3304.2026.26048.
王格婧, 尤龙震, 刘正琪, 丁汝雪, 白栩冰, 李晓明, 蔡芸皓. 侧链调控苯并三氮唑类非富勒烯受体的结构与光伏性能. 高分子学报, doi: 10.11777/j.issn1000-3304.2026.26048. DOI： CSTR： 32057.14.GFZXB.2026.7571.

Wang, G. J.; You, L. Z.; Liu, Z. Q.; Ding, R. X.; Bai, X. B.; Li, X. M.; Cai, Y. H. Side chain engineering of benzotriazole-based non-fullerene acceptors for tuning structure and photovoltaic properties. Acta Polymerica Sinica (in Chinese), doi: 10.11777/j.issn1000-3304.2026.26048. DOI： CSTR： 32057.14.GFZXB.2026.7571.

摘要

本研究设计并合成了2种新型苯并三氮唑类非富勒烯受体材料YTz-C11和YTz-PhC6，系统研究了噻吩并噻吩单元

位侧链由线性官能团(正十一烷基)替换为二维官能团(3-己基苯基)对其分子结构、物理化学性质、薄膜形貌及光伏性能的影响. 理论计算表明，YTz-PhC

6中苯环的引入导致IC端基与分子主链间二面角显著增大(约7.8°~8.3°)，从而优化了分子堆积行为. 光谱与电化学测试显示，YTz-PhC6具有更窄的光学带隙(1.37 eV)和更低的LUMO能级(-3.82 eV). 基于PBDB-T:YTz-PhC6的有机太阳能电池实现了15.87%的光电转换效率(PCE)，显著高于基于YTz-C11的器件(10.67%)，其优异的性能主要归因于更快速的电荷传输、更平衡的载流子迁移率(

≈1.05)以及优化的纳米级相分离形貌. 此外，瞬态光电测试表明YTz-PhC6器件具有更短的电荷提取时间(0.42 μs)和更长的载流子寿命(0.95 ms). 本研究表明，通过在非富勒烯受体

位引入二维侧链可有效调控其分子堆积与光电特性，为高性能有机太阳能电池的材料设计提供了新思路.

Abstract

Two novel benzotriazole-based non-fullerene acceptors

YTz-C11 and YTz-PhC6

were designed and synthesized to systematically investigate the effects of replacing the linear functional group (

-undecyl) at the

-position of the thienothiophene unit with a two-dimensional functional group (3-hexylphenyl) on their molecular structure

physicochemical properties

thin-film morphology

and photovoltaic performance. Theoretical calculations demonstrated that the introduction of the benzene ring in YTz-PhC6 leads to a significant increase (approximately 7.8°-8.3°) in the dihedral angle between the IC terminal group and the molecular ba

ckbone

thereby optimizing the molecular packing behavior. Spectroscopic and electrochemical tests revealed that YTz-PhC6 exhibits a narrower optical bandgap (1.37 eV) and a lower LUMO energy level (-3.82 eV). Organic solar cells based on PBDB-T:YTz-PhC6 achieved a power conversion efficiency (PCE) of 15.87%

significantly higher than that of devices based on YTz-C11 (10.67%). The superior performance is primarily attributed to faster charge transport

more balanced charge carrier mobility (

≈1.05)

and optimized nanoscale phase-separated morphology. Furthermore

transient optoelectronic tests indicated that YTz-PhC6 devices exhibit shorter charge extraction time (0.42 μs) and longer carrier lifetime (0.95 ms). This study demonstrates that introducing a two-dimensional side chain at the

-position of non-fullerene acceptors can effectively regulate their molecular packing and optoelectronic properties

providing new insights for the material design of high-performance organic solar cells.

关键词

Keywords

references

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