对Y6衍生物的光学和电子特性进行比较研究:一项理论研究
Xiao-Xue Zhang1, Xue-Fang Yu1, Bo Xiao1
1The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, People's Republic of China.
The journal of physical chemistry. A
|October 31, 2023
概括
不对称的非富勒烯受体 (NFAs) 通过提高分子平面性和吸收来提高有机太阳能电池的性能. 终端调提供了一种有效的策略,以提高光伏性能.
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:
- 非富勒烯受体 (NFAs) 对于有机太阳能电池 (OSC) 的效率至关重要.
- 包括对称和不对称衍生品在内的Y系列NFA提供可调节的电子和光电子特性.
研究的目的:
- 为了比较研究对称和不对称的Y系列NFAs的电子结构,特性和激发状态特征.
- 在OSC中使用PM6供体和Y6衍生物作为受体,研究光电子特性,电荷转移 (CT) 机制和CT速率.
- 阐明分子不对称性和终端调整对光伏性能的影响.
主要方法:
- 对称 (Y6,TTY6) 和不对称 (KY6,TY6,KTY6) 的Y系列NFAs的合成和表征.
- 电子结构和兴奋状态属性的计算研究.
- 使用PM6:Y6衍生物混合物的有机太阳能电池 (OSC) 的制造和表征.
- 对光电子特性,接口CT机制和CT速率的分析.
主要成果:
- 不对称的Y6衍生物具有高分子平面性,广泛的吸收光谱和显著的分子内电荷转移 (ICT).
- 与不对称的Y6衍生品的OSC显示了与Y6.6相比增强的开通电路电压,填充因子和减少的能量损失.
- 由于增加了低能量的电荷转移状态,不对称的NFA促进了多个电荷生成路径 (热激发,IEF,直接激发).
结论:
- 与对称的对应品相比,不对称的Y6衍生品在OSC中提供了更好的性能.
- 分子不对称性和战略终端调整是优化NFA设计和改善光伏性能的有效方法.
- 了解CT机制和速率是设计下一代太阳能电池高性能NFA的关键.
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