Structure–Property Relationships of Precisely Chlorinated Thiophene-Substituted Acceptors,Advanced Functional Materials

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Structure–Property Relationships of Precisely Chlorinated Thiophene-Substituted Acceptors
Advanced Functional Materials ( IF 18.5 ) Pub Date : 2021-09-12 , DOI: 10.1002/adfm.202106524
Pu Tan ₁ , Longzhu Liu ₁ , Zi‐Yi Chen ₁ , Hanjian Lai ₁ , Yulin Zhu ₁ , Hui Chen _{1,

2} , Nan Zheng ₃ , Yuanzhu Zhang ₁ , Feng He _{1,

4}

Affiliation

Systematic investigation of three nonfullerene acceptors, BTIC-4Cl-T, BTIC-4Cl-TCl-γ, and BTIC-4Cl-TCl-b, with or without a chlorine substituent at the γ/b-position of the side chain thiophene ring, reveals that molecular planarity, stacking structure, and photovoltaic performance of the compounds are dependent on the position of the chlorine substituent. Of the materials using thiophenes in conjugated side chains, BTIC-4Cl-T shows a relatively lower open-circuit voltage of 0.81 V, decreased current density, leading to an efficiency of only 10.86%. BTIC-4Cl-TCl-γ with chlorine at the γ-position of the conjugated thiophene shows a 3D network structure, a greatly increased current density, and an efficiency of 14.35%. BTIC-4Cl-TCl-b, with a chlorine atom in b-position, is found to have been reformed to a quasi-3D network, in which electron hopping can be efficiently realized in adjacently positioned, linearly arranged molecules due to S···S interactions. With this quasi-3D network, BTIC-4Cl-TCl-b promotes the open-circuit voltage up to 0.86 V and has the highest efficiency (15.65%) among the three acceptors. These results prove that chlorination is an effective strategy to improve photovoltaic performance and highlights the decisive relationship between structural regulation and molecular arrangement. It also provides a good starting point for the exploration and design of next generation high-performance materials.

中文翻译：

精确氯化噻吩取代受体的结构-性能关系

三种非富勒烯受体 BTIC-4Cl-T、BTIC-4Cl-TCl-γ 和 BTIC-4Cl-TCl- b 的系统研究，在侧链噻吩环的 γ/ b位有或没有氯取代基，揭示了化合物的分子平面度、堆叠结构和光伏性能取决于氯取代基的位置。在共轭侧链中使用噻吩的材料中，BTIC-4Cl-T 的开路电压相对较低，为 0.81 V，电流密度降低，效率仅为 10.86%。BTIC-4Cl-TCl-γ 在共轭噻吩的 γ 位带有氯，显示出 3D 网络结构，电流密度大大增加，效率为 14.35%。BTIC-4Cl-TCl- b，在一个氯原子发现b位已被改造为准 3D 网络，其中由于 S…S 相互作用，可以在相邻位置的线性排列分子中有效地实现电子跳跃。借助这种准 3D 网络，BTIC-4Cl-TCl- b将开路电压提升至 0.86 V，并且在三个受体中具有最高的效率（15.65%）。这些结果证明氯化是提高光伏性能的有效策略，并突出了结构调控和分子排列之间的决定性关系。它还为下一代高性能材料的探索和设计提供了良好的起点。

更新日期：2021-09-12

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