Molecular Orientation and Femtosecond Electron Transfer Dynamics in Halogenated and Nonhalogenated, Eco-Friendly Processed PTB7-Th, ITIC, PTB7-Th:ITIC, and PTB7-Th:PCBM Films,The Journal of Physical Chemistry C

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Molecular Orientation and Femtosecond Electron Transfer Dynamics in Halogenated and Nonhalogenated, Eco-Friendly Processed PTB7-Th, ITIC, PTB7-Th:ITIC, and PTB7-Th:PCBM Films
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2022-06-22 , DOI: 10.1021/acs.jpcc.2c01298
Wilken A. Misael _{1,

2} , Emmanuel V. Péan ₃ , Bruno Gabriel A. L. Borges ₁ , Gabriela da Cruz Mello ₁ , Luana Wouk ₄ , Matthew L. Davies _{3,

5} , Lucimara S. Roman ₄ , Maria Luiza M. Rocco ₁

Affiliation

Synergistic effects of the electronic structure and morphology in the PTB7-Th polymer and the nonfullerene acceptor ITIC molecule resulted in state-of-art systems for organic solar cells, achieving over 12% power conversion efficiency (PCE) values. Furthermore, the substitution of harmful halogenated solvents to environmentally friendly solvents that do not compromise PCE values has become a subject of great interest in recent literature. In this work, we employed sulfur K-edge Angle-Resolved Near-Edge X-ray Absorption Fine Structure, Resonant Auger Spectroscopy, and the core-hole clock spectroscopy in an attempt to gain information on the effect of different processing methods on the electronic and morphological properties of these systems. Comparison with the PTB7-Th:PCBM blend, which uses a conventional acceptor molecule, was also performed. Steady-state and time-resolved photoluminescence results were obtained for neat PTB7-Th and blends with ITIC and PCBM. Theoretical calculations were performed utilizing restricted-excitation-window time-dependent density functional theory. Our results shows that ortho-methylanisole is a potential replacement to the conventional halogenated solvent ortho-dichlorobenzene, as they show that in terms of morphology and charge transfer dynamics, no expressive changes occurred by varying the solvent and by thermal annealing.

中文翻译：

卤代和非卤代、环保处理的 PTB7-Th、ITIC、PTB7-Th:ITIC 和 PTB7-Th:PCBM 薄膜中的分子取向和飞秒电子转移动力学

PTB7-Th 聚合物和非富勒烯受体 ITIC 分子中的电子结构和形态的协同效应导致了最先进的有机太阳能电池系统，实现了超过 12% 的功率转换效率 (PCE) 值。此外，用不影响 PCE 值的环境友好型溶剂替代有害的卤化溶剂已成为近期文献中非常感兴趣的主题。在这项工作中，我们采用硫 K 边角分辨近边 X 射线吸收精细结构、共振俄歇光谱和核心孔时钟光谱，试图获得关于不同处理方法对电子的影响的信息。和这些系统的形态特性。还与使用传统受体分子的 PTB7-Th:PCBM 混合物进行了比较。对于纯 PTB7-Th 并与 ITIC 和 PCBM 混合，获得了稳态和时间分辨的光致发光结果。利用受限激发窗时间依赖密度泛函理论进行理论计算。我们的结果表明，邻甲基苯甲醚是传统卤代溶剂邻二氯苯的潜在替代品，因为它们表明在形态和电荷转移动力学方面，通过改变溶剂和热退火没有发生表现性变化。

更新日期：2022-06-22

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