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基于CF₃-功能化非富勒烯受体的有机太阳能电池的电子特性

Fabian Bauch^1,2, Xiaojuan Ni², Saied Md Pratik²

¹Department of Physics and Center for Optoelectronics and Photonics Paderborn (CeOPP), Paderborn University, Warburger Strasse 100, Paderborn 33098, Germany.

ACS applied materials & interfaces

|December 30, 2025

概括

在非富勒烯受体 (NFAs) 中的化侧链修饰增强了有机光伏 (OPV). 这项研究揭示了Y2CF3如何改善晶体包装,电荷分离和高效OPV设备的运输.

科学领域:

有机光伏 (OPVs) 的使用
材料科学是一种材料科学.
固态物理固态物理

背景情况:

高效的激子解离和电荷传输对于下一代有机光伏 (OPV) 是至关重要的.
非富勒烯受体 (NFAs) 是OPV设备的关键组件,其分子设计显著影响性能.
优化输送器/接收器接口和阶段内充电运输对于高效率至关重要.

研究的目的:

调查三甲基替代非富勒烯受体 (NFA),Y2CF3,对有机光伏 (OPV) 性能的影响.
与PM6:Y6.6相比,阐明PM6:Y2CF3混合物的电子过程和充电传输机制.
了解目标侧链化如何影响分子包装和设备效率.

主要方法:

分子动力学 (MD) 模拟
密度函数理论 (DFT) 的计算.
对PM6:Y2CF3混合物的设备性能分析.

主要成果:

Y2CF3表现出一个红移的单点局部激发 (1LE) 能量和稳定电荷转移 (1CT) 能量,缩小了1LE-1CT间隙以实现快速的电荷分离.
在Y2CF3中,增强的电子传递速率是由于有利的晶体包装导致的强烈的终端-终端相互作用造成的.
热波动显著提高PM6的孔运输,平衡电子和孔运输速率.

结论:

针对性侧链化在NFAs中,如Y2CF3,优化了分子包装,从而改善了电荷分离和运输.
通过分子设计,Y2CF3 NFA证明了通过分子设计提高OPV效率的潜力.
了解这些结构-属性关系对于推进OPV技术至关重要.

关键词:

转移费用转移费用转移费用转移费用激励子解离的解离过程的功能化是因为.分子包装的分子包装.有机太阳能电池有机太阳能电池

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