基替代化π联系统:对光电特性,发光行为和光伏性能的DFT指导见解
I Cherif1,2, S Hajaji1, B Abdelaziz1
1Laboratory of Physico-Chemistry of Materials (LR01ES19), Faculty of Sciences, University of Monastir, Monastir, Tunisia.
概括
化有机分子与不同的素显示可调节的电子特性. 基于的化合物对高性能有机太阳能电池 (OSC) 具有最佳的近红外光学性能.
科学领域:
- 材料科学 材料科学 材料科学
- 有机电子 有机电子
- 计算化学计算化学
背景情况:
- 的结合会显著改变分子电子特性,因为它具有强烈的吸收电子的特性.
- 低频段间隙的π结合系统对于高效的有机太阳能电池 (OSC) 是至关重要的.
研究的目的:
- 为了研究和素变异 (O,S,Se) 对基于二二二和二的π-结合系统的光电子特性的影响.
- 探索这些化材料在高性能OSC中的潜力,并了解底层结构-属性关系.
主要方法:
- 密度函数理论 (DFT) 和时间依赖的DFT (TD-DFT) 计算用于电子结构分析.
- 希尔什菲尔德表面分析,减少密度梯度 (RDG) 和分子中的原子量子理论 (QTAIM) 用于描述非共价相互作用 (NCIs).
- 进行了电子定位函数 (ELF) 和定位轨道定位器 (LOL) 分析,以了解电子分布和结合.
主要成果:
- 从O到Se观察到吸收和光发光谱的逐渐红移,表明增强的π-结合和减少的HOMO-LUMO间隙.
- 含的衍生物 (M3,X=Se) 显示出最红移的光学特性,适合近红外 (NIR) 应用.
- 大量异质连接 (BHJ) 装置实现功率转换效率 (PCEs) 高达7.00%.
结论:
- 化低带隙材料具有基变异,提供可调节的光电子特性.
- 该研究提供了对下一代化材料的分子设计的基本见解,用于高效的OSC.
- 了解非共价相互作用是优化分子包装和设备性能稳定性的关键.
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