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Published on: May 27, 2020
Molecular Properties and Aggregation Behavior of Small-Molecule Acceptors Calculated by Molecular Simulation
Shucheng Qin1,2, Lei Meng1,2, Yongfang Li1,2,3
1Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
Abstract:
The power conversion efficiency of organic solar cells (OSCs) has increased rapidly to over 17% recently. The recent improvement in efficiency was mainly attributed to the development of small-molecule acceptors (SMAs) such as ITIC, Y6, and their derivatives. However, we still have little knowledge on how the molecular structures of the SMAs influence their photovoltaic properties. For the purpose of gaining more insight into the relationship between the molecular properties and photovoltaic performance of the SMAs, here, we carried out theoretical calculations on the most representative SMAs, such as ITIC, Y6, and their derivatives through molecular simulations, and tried to reveal their unique characteristic and aggregation behavior related to the general performance in OSCs, potentially helping to further improve the efficiency of OSCs.
