Electron Transport in Organic Photovoltaic Acceptor Materials: Improving the Carrier Mobilities by Intramolecular and Intermolecular Modulations,The Journal of Physical Chemistry Letters

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Electron Transport in Organic Photovoltaic Acceptor Materials: Improving the Carrier Mobilities by Intramolecular and Intermolecular Modulations
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2023-05-08 , DOI: 10.1021/acs.jpclett.3c00844
Guangchao Han ₁ , Yaogang Zhang _{1,

2} , Wenyu Zheng _{1,

2} , Yuanping Yi _{1,

2}

Affiliation

High carrier mobility is beneficial to increase the active-layer thickness while maintaining a high fill factor, which is crucial to further improve the light harvesting and organic photovoltaic efficiency. The aim of this Perspective is to elucidate the electron transport mechanisms in prototypical non-fullerene (NF) acceptors through our recent theoretical studies. The electron transport in A–D–A small-molecule acceptors (SMAs), e.g., ITIC and Y6, is mainly determined by end-group π–π stacking. Relative to ITIC, the angular backbone along with more flexible side chains leads to Y6 having a closer stacking and enhanced intermolecular electronic connectivity. For polymerized rylene diimide acceptors, to achieve high electron mobilities, they need to simultaneously increase intramolecular and intermolecular connectivity. Finally, finely tuning the π-bridge modes to enhance intramolecular superexchange coupling is essential to develop novel polymerized A–D–A SMAs.

中文翻译：

有机光伏受体材料中的电子传输：通过分子内和分子间调制提高载流子迁移率

高载流子迁移率有利于增加活性层厚度，同时保持高填充因子，这对于进一步提高光捕获和有机光伏效率至关重要。本观点的目的是通过我们最近的理论研究阐明原型非富勒烯 (NF) 受体中的电子传输机制。A–D–A 小分子受体 (SMA)（例如 ITIC 和 Y6）中的电子传输主要由端基 π–π 堆积决定。相对于 ITIC，角主链和更灵活的侧链导致 Y6 具有更紧密的堆叠和增强的分子间电子连接。对于聚合的萘嵌苯二酰亚胺受体，为了实现高电子迁移率，它们需要同时增加分子内和分子间的连接性。最后，

更新日期：2023-05-08

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