Designing Benzodithiophene-Based Small Molecule Donors for Organic Solar Cells by Regulation of Halogenation Effects

The journal of physical chemistry. A(2023)

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摘要
The donors are key components of organic solar cells (OSCs) and play crucial roles in their photovoltaic performance. Herein, we designed two new donors (BTR-gamma-Cl and BTR-gamma-F) by finely optimizing small molecule donors (BTR-Cl and BTR-F) with a high performance. The optoelectronic properties of the four donors and their interfacial properties with the well-known acceptor Y6 were studied by density functional theory and time-dependent density functional theory. Our calculations show that the studied four donors have large hole mobility and strong interactions with Y6, where the BTR-gamma-Cl/Y6 has the largest binding energy. Importantly, the proportion of charge transfer (CT) states increases at the BTR-gamma-Cl/Y6 (50%) and BTR-gamma-F/Y6 (45%) interfaces. The newly designed donors are more likely to achieve CT states through intermolecular electric field (IEF) and hot exciton mechanisms than the parent molecules; meanwhile, donors containing Cl atoms are more inclined to produce CT states through the direct excitation mechanism than those containing F atoms. Our results not only provided two promising donors but also shed light on the halogenation effects on donors in OSCs, which might be important to design efficient photovoltaic materials.
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organic solar cells,small molecule donors,solar cells,halogenation effects,benzodithiophene-based
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