终端(电信)
有机太阳能电池
太阳能
反演(地质)
化学
工程物理
纳米技术
环境科学
天体生物学
化学工程
材料科学
环境化学
有机化学
物理
地质学
计算机科学
工程类
电信
电气工程
构造盆地
古生物学
聚合物
作者
Ming‐Yue Sui,Ming‐Yue Sui,Jiahao Xie,Lei Cheng,Mingyang Li,Guang‐Yan Sun,Jing-yao Liu,Zhong‐Min Su
标识
DOI:10.1002/cssc.202400694
摘要
Suppressing the non-radiative energy loss (ΔE3) mediated by triplet charge transfer state is crucial for high-performance organic solar cells (OSCs). Here, we decode the energy inversion through multi-scale theoretical simulation, which inhibits the non-emissive triplet (T1) state formation. However, it is mystified by the system dependence. We first demonstrate a direct relationship of "the probability of Face-on orientation (PFace-on) is proportional to the probability of energy inversion (PEI)", which is related to the function of terminal fluorination. Through Pearson's correlation coefficient and machine learning model, the useful stacking structural parameters were obtained to clarify the effect of π-bridge group on the function of terminal fluorination. Based on the molecular descriptors established, we explain that the fluorination effect is beneficial to Face-on orientation and thus energy inversion due to the enhanced intermolecular coupling. But the π-bridge inhibits this coupling with the interfacial stacking configuration appearing more "TT_IC". This work provides a directional standard for promoting energy inversion to reduce ΔE3 for the high-performance OSCs.
科研通智能强力驱动
Strongly Powered by AbleSci AI