首页|Crystallography,Packing Mode,and Aggregation State of Chlorinated Isomers for Efficient Organic Solar Cells

Crystallography,Packing Mode,and Aggregation State of Chlorinated Isomers for Efficient Organic Solar Cells

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Revealing the molecular packing,intermolecular interac-tions,and aggregation behaviors in the nanocrystalline bulk heterojunction(BHJ)domains undertake the tasks for future materials design for efficient solar cells,especially in under-standing the structure-property relationship of isomeric non-fullerene acceptors(NFAs).Theoretical calculations re-veal that 2CIIC-β6,with β-and δ-chlorine-substituted terminal groups,achieves a relatively higher dipole moment for en-hanced intermolecular interactions.More importantly,when comparing the single-crystal X-ray diffraction patterns of three isomeric NFAs,BTIC-BO4CI-βδ,BTIC-BO4CI-βγ,and BTIC-BO4CI,the synergistic effect of chlorine atoms at theβ-and δ-positions endows BTIC-BO4CI-βδ better molecular planarity with a dihedral angle of 1.14°.In turn,this creates the shortest π…π distance(3.28 A)and smallest binding energies(-51.66 kcal mol1)of the three NFAs,resulting in the tightest three-dimensional network packing structure with a framework of Lx=14.0 A and Ly=13.6 A.Such a structure has multiple intermolecular interactions for better charge transfer.However,the chlorine atom at the y-position in the other two isomers contributes to non-intermolecular interactions with subordinate packing arrangements.Subse-quently,the red-shifted UV-absorption and higher electron mobility observed in neat films of BTIC-BO4CI-β6 agree well with its more ordered crystallinity.This leads to a more suitable fiber-like phase separation in the corresponding active blend,ultimately improving the device performance with superior charge transport.As a result,the highest power conversion efficiency of 17.04％with a current density of 26.07 mA cm-2 was obtained with the BTIC-BO4CI-βδ-based device.The carrier dynamics test and grazing inci-dence wide-angle X-ray scattering measurement indicate that the packing arrangement of molecules in the nanocrys-talline BHJ domains is consistent with their crystallinity.This work investigates the structure-property differences in three acceptors and emphasizes the effect of isomeric chlo-rine substitution,which suggests that changes in the crystal packing arrangement,especially the size of the framework,have a considerable influence on charge carrier transport and ultimately are reflected on the device efficiency elevation.

chlorinated isomerthree-dimensional net-work packingsize of frameworkintermolecular junc-tionsingle crystal

Hanjian Lai、Xue Lai、Zi-Yi Chen、Yulin Zhu、Hengtao Wang、Hui Chen、Pu Tan、Yiwu Zhu、Yuanzhu Zhang、Feng He

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Department of Chemistry,Shenzhen Grubbs Institute,Southern University of Science and Technology,Shenzhen 518055

School of Chemistry and Chemical Engineering,Harbin Institute of Technology,Harbin 150001

Guangdong Provincial Key Laboratory of Catalysis,Southern University of Science and Technology,Shenzhen 518055

国家自然科学基金国家自然科学基金Guangdong Provincial Key Laboratory of CatalysisGuangdong Innovative and Entrepreneurial Research Team ProgramShenzhen Fundamental Research ProgramShenzhen Fundamental Research ProgramShenzhen Sci-Tech Fund

21733005219751152020B1212010022016ZT06G587JCYJ20210324120010028JCYJ20200109140801751KYTDPT20181011104007

2023

10.31635/ccschem.022.202201875

中国化学会会刊(英文)

中国化学会会刊(英文)

CSCD
ISSN：
年,卷(期)：2023.5(5)
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