Journal
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
Volume 7, Issue 24, Pages 19699-19707Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acssuschemeng.9b04842
Keywords
organic solar cells (OSCs); charge-transfer (CT) mechanisms; P3HT; nonfullerene; hybrid Frenkel-CT states; intermolecular electric field (IEF)
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Funding
- National Natural Science Foundation of China [21673036, 21771035, 21603018]
- Fundamental Research Funds for the Central Universities [2412018ZD006]
- Thirteen Five Year Sci-tech Research Guideline of the Education Department of Jilin Prov
- China
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Poly(3-hexylthiophene) (P3HT)-based organic solar cells (OSCs) have been developed in recent years because of their advantages such as easy production, low cost, and large-area manufacture. However, fewer nonfullerene acceptors with higher power conversion efficiency (PCE) than PC61BM have been explored in P3HT-based OSCs. In this contribution, the excited states were in-depth analyzed toward probing the particularities of superior P3HT/nonfullerene systems. Multiple charge-transfer (CT) mechanisms involving intermolecular electric field (IEF), hot CT states, and direct excitation of CT states were found, which suggests that more favorable CT pathways exist at these P3HT/nonfullerene interfaces. Accordingly, the calculations on CT rates of all of the investigated donor/acceptor interfaces further verified the positive effect of multiple CT pathways. In addition, the interesting hybrid Frenkel-CT states were first found to be relevant with the stronger electrostatic surface potential (ESP) differences on the donor and acceptor for these P3HT/nonfullerene systems, which may provide a strategy for the design of high-efficiency OSCs.
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