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Optoelectronic properties and aggregation effects on the performance of planar versus contorted pyrene-cored perylenediimide dimers for organic solar cells

机译：光电性能和对平面性能的聚集效应与有机太阳能电池的平面型芘 - 芯片二酰亚胺二聚体二聚体

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摘要

In this work, we present a new strategy to develop small molecules based on perylenediimde (PDI) with fused and contorted conjugated backbones as electron acceptors for fullerene-free organic solar cells. The two new electron acceptors, 27-Py-PDI and 49-Py-PDI, containing binary PDI units fused with pyrene at different positions were structurally isomers, which were investigated systematically. Theoretical calculations indicated that the two positional isomers exhibit distinct molecular geometries (planar for 27-Py-PDI vs contorted for 49-Py-PDI), which lead to huge differences on their synthetic methods, aggregation effects and their optoelectronic properties. The effects of structural isomerism on the molecular geometry, optical spectra, energy levels, charge carrier mobility and the morphology discrepancies as well as the corresponding photovoltaic performance were fully investigated. Temperature-dependent H-1 NMR and the film UV-vis spectroscopy were used to study the molecular aggregation behaviors. Calculations of nuclear independent chemical shifts (NICS) indicate significant difference of the aromaticity between the isomers. Blended with donor materials of PTB7-Th to fabricate the inverted solar cells, an encouraging PCE of 4.53% along with an impressive open-circuit voltage (V-OC) of 1.0 V (higher than the other acceptors based on PDIs and the PC71BM) were achieved by using 49-Py-PDI, which were superior to those of its isomer 27-Py-PDI (2.51%). The work suggests that introducing rigid and contorted features into fully fused acceptors based on PDI motifs can enhance the interface energy gap (Delta E-DA) extend the pi-delocalization and decrease the conformational disorder resulting into improved V-OC without sacrificing J(SC) in OPV devices. This design strategy by introducing rigid and steric hindrance to increase intermolecular strain to construct fully ring fused contorted acceptors is an effective approach for the development of novel NFAs.
机译：在这项工作中，我们提出了一种新的策略，以将基于Perylenediimde（PDI）的小分子用稠合和型缀合的骨干，作为富勒烯的有机太阳能电池的电子受体。在不同位置融合与芘的二进制PDI单元的两种新的电子受护者，27-py-PDI和49-PY-PDI在结构上是结构的，系统地研究。理论计算表明，两个位置异构体表现出不同的分子几何形状（平面为27-py-PDI对49型PDI的VS），这导致其合成方法，聚集效应及其光电性能巨大差异。完全研究了结构异构性对分子几何，光谱，能量水平，电荷载流子迁移率和形态差异的影响以及相应的光伏性能。温度依赖性H-1 NMR和薄膜UV-Vis光谱学用于研究分子聚集行为。核独立化学变换（NIC）的计算表明异构体之间的芳香性的显着差异。与PTB7-T的供体材料混合以制造倒置的太阳能电池，令人鼓舞的PCE为4.53％以及1.0V的令人印象深刻的开路电压（V-OC）（高于基于PDI和PC71BM的其他受护者）通过使用49-PY-PDI实现，其优于其异构体27-PY-PDI（2.51％）。该工作表明，将刚性和扭曲的特征引入基于PDI图案的完全融合的受护者可以增强界面能隙（Delta E-DA）延长PI-临床化并降低导致改善V-OC的构象紊乱，而不会牺牲J（SC ）在OPV设备中。这种设计策略通过引入刚性和空间的障碍来增加分子间应变，构建完全环融合的扭曲受体是新型NFA的发展的有效方法。

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  • 来源
    《Dyes and Pigments》 |2020年第1期|共10页
  • 作者

    Liu Shuli; Li Chang; Xu Yunxiao; Li Zhaoning; Huang Hongyan; Fu Nina; Shao Jinjun; Zhao Baomin; Huang Hui; Huang Wei;

  • 作者单位

    Nanjing Univ Posts &

    Telecommun Natl Jiangsu Synerget Innovat Ctr Adv Mat SICAM Inst Adv Mat Key Lab Organ Elect &

    Informat Displays 9 Wenyuan Rd Nanjing 210023 Jiangsu Peoples R China;

    Nanjing Univ Posts &

    Telecommun Natl Jiangsu Synerget Innovat Ctr Adv Mat SICAM Inst Adv Mat Key Lab Organ Elect &

    Informat Displays 9 Wenyuan Rd Nanjing 210023 Jiangsu Peoples R China;

    Nanjing Tech Univ Jiangsu Natl Synerget Innovat Ctr Adv Mat SICAM Inst Adv Mat IAM Key Lab Flexible Elect KLOFE Nanjing 211816 Jiangsu Peoples R China;

    Nanjing Tech Univ Jiangsu Natl Synerget Innovat Ctr Adv Mat SICAM Inst Adv Mat IAM Key Lab Flexible Elect KLOFE Nanjing 211816 Jiangsu Peoples R China;

    Nanjing Tech Univ Jiangsu Natl Synerget Innovat Ctr Adv Mat SICAM Inst Adv Mat IAM Key Lab Flexible Elect KLOFE Nanjing 211816 Jiangsu Peoples R China;

    Nanjing Univ Posts &

    Telecommun Natl Jiangsu Synerget Innovat Ctr Adv Mat SICAM Inst Adv Mat Key Lab Organ Elect &

    Informat Displays 9 Wenyuan Rd Nanjing 210023 Jiangsu Peoples R China;

    Nanjing Tech Univ Jiangsu Natl Synerget Innovat Ctr Adv Mat SICAM Inst Adv Mat IAM Key Lab Flexible Elect KLOFE Nanjing 211816 Jiangsu Peoples R China;

    Nanjing Univ Posts &

    Telecommun Natl Jiangsu Synerget Innovat Ctr Adv Mat SICAM Inst Adv Mat Key Lab Organ Elect &

    Informat Displays 9 Wenyuan Rd Nanjing 210023 Jiangsu Peoples R China;

    Univ Chinese Acad Sci CAS Key Lab Vacuum Phys CAS Ctr Excellence Topol Quantum Computat Ctr Mat Sci &

    Optoelect Engn Coll Mat Sci &

    Optoe Beijing 101408 Peoples R China;

    Nanjing Univ Posts &

    Telecommun Natl Jiangsu Synerget Innovat Ctr Adv Mat SICAM Inst Adv Mat Key Lab Organ Elect &

    Informat Displays 9 Wenyuan Rd Nanjing 210023 Jiangsu Peoples R China;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 染料及中间体工业;颜料工业;
  • 关键词

    Contorted conformation; Pyrene core; Fused perylenediimides; Non-fullerene acceptors;

    机译：扭曲的构象;芘核心;融合的ber红细酰亚胺;非富勒烯受体;

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