期刊
JOURNAL OF MATERIALS CHEMISTRY A
卷 10, 期 39, 页码 21061-21071出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2ta05817k
关键词
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资金
- Research Grants Council (RGC) of Hong Kong [14303519]
- NSFC/RGC Joint Research Scheme [N_CUHK418/17]
- National Key Research and Development Program of China [2017YFA0207700]
- Research Start-up Fund Project of Hainan University [RZ2200001217]
- NSFC [51761165023]
Designing a new non-fullerene acceptor BOEH-4Cl and predicting its performance using theoretical calculations, this study demonstrated the potential of utilizing chemical calculations in the design process. The optimized BOEH-4Cl film showed improved properties, making it a promising acceptor for organic solar cells.
Designing new high-performance non-fullerene acceptors is the key driving force for the development of organic solar cells (OSCs). In this work, a new acceptor, BOEH-4Cl, was designed based on the end-group chlorination of L8-BO. Theoretical calculations successfully predicted the expected experimental results based on the optoelectronic properties of BOEH-4Cl and L8-BO and intermolecular interaction of PM6/BOEH-4Cl or L8-BO. A high-boiling-point solvent (HBPS, chlorobenzene) was also introduced as a calculation factor, which is beneficial to future industrialization. In agreement with the calculated results, the optimized HBPS-processed BOEH-4Cl film exhibited tighter molecular packing, a more efficient interfacial hole transfer process and lower non-radiative energy loss, demonstrating necessary properties as a promising acceptor. The efficiency of optimized HBPS-processed PM6/BOEH-4Cl OSCs reached 17.4%, much higher than that of PM6/L8-BO (14.5%). Hence, this work demonstrates the great potential of utilizing theoretical chemical calculations to assist in the design of acceptor molecules to reduce time and cost.
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