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对于有机和矿光伏的基基孔输送材料的分子工程

Aaida Shafiq¹, Muhammad Adnan², Riaz Hussain¹

¹Department of Chemistry, University of Okara, Okara 56300, Pakistan.

|October 9, 2023

概括

新的以三烯为基础的孔运输材料与三烯烯 (TIPs) 显示出对矿太阳能电池的希望. 这些设计的分子为下一代太阳能应用提供了更好的能量水平,稳定性和效率.

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:

以三烯基酸酸乙烯 (TIPs) 构成的以烯基核为基础的孔承载材料 (HTMs) 已因其在矿太阳能电池 (SCs) 中的潜力而得到认可.
这些材料提供了合适的能量水平,高效的电荷传输,高稳定性和高功率转换效率 (PCE).

研究的目的:

设计和理论描述新的,高度结合的A-B-D-C-D分子 (AS1-AS7),用于SC应用.
调查终端封顶修改对这些新型HTM电子,光学和光伏性能的影响.

主要方法:

量子化学技术,包括密度函数理论 (DFT) 和时间依赖密度函数理论 (TD-DFT) 与B3LYP/6-31G (d,p) 函数.
理论评估光伏,光学和电子特征,边界分子轨道 (HOMO/LUMO),激发能,结合和重组能 (λe和λh),开放电路电压 (Voc),光采集效率和状态密度.

主要成果:

最终封闭的修改导致较小的HOMO-LUMO间隙,增强的紫外线吸收,调整的能量水平,减少的结合和重组能量,并增加了Voc值与参考分子 (R) 相比.
分子AS5的吸收最大值为495.94nm,能量差距 (Eg) 较小,为1.46 eV.
在AS5:PC61BM接口上的电荷转移研究显示了显著的电荷转移.

结论:

新开发的以烯核为基础的化合物 (AS1-AS7) 具有出色的光伏和光电子性能.
这些材料是有希望的候选人,可用于有机和矿太阳能电池的未来应用.

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