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含有pyrido[2,3-b]quinoxaline核心的高性能有机太阳能电池小分子受体,具有优化的轨道重叠长度和分子包装

Tongle Xu¹, Zhenghui Luo¹, Ruijie Ma²

¹Shenzhen Key Laboratory of New Information Display and Storage Materials, College of Materials Science and Engineering, Shenzhen University, Shenzhen, 518060, China.

Angewandte Chemie (International ed. in English)

|May 26, 2023

概括

我们设计了用于有机太阳能电池 (OSC) 的新型小分子受体 (SMA),使用pyrido[2,3-b]quinoxaline核心. 化增强了分子包装和光吸收,从而提高了OSC的性能.

科学领域:

材料科学材料科学材料科学
有机电子有机电子
太阳能光伏发电是如何实现的

背景情况:

有机太阳能电池 (OSC) 中高效的小分子受体 (SMA) 的设计原理尚未完全理解.
A-DA1 D-A型SMA的核心核心对OSC效率至关重要.

研究的目的:

开发新的SMA,使用pyrido[2,3-b]quinoxaline (PyQx) 作为一个缺电子单元.
研究级化策略对SMA特性和OSC性能的影响.

主要方法:

在PyQx核心上合成五种不同化模式的SMA (Py1-Py5).
密度函数理论 (DFT) 计算分析电子属性,双极时刻和堆叠距离.
使用合成的SMAs制造和表征OSC设备.

主要成果:

化减少了分子内电荷转移,但增加了LUMO水平.
Py2和Py5表现出更大的二极点时刻和更小的π⋅⋅π堆叠距离.
Py2表现出优越的光吸收,分子包装和聚合,从而达到最佳的设备性能.

结论:

在高性能SMA中,将大双极时刻,小π⋅⋅π堆叠距离和扩展轨道重叠长度纳入二极管是关键.
该研究为OSC应用设计高效的A-DA1 D-A型SMA提供了洞察力.

关键词:

通过化进行化.分子包装分子包装皮里多[2,3-b]诺氨酸小分子受体的受体.太阳能电池太阳能电池

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