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Research Article

Propeller-shaped NI isomers of cathode interfacial material for efficient organic solar cells

Hao Liu1,§Jilei Jiang1,§Shuixing Dai1( )Liangmin Yu2Xu Zhang3Xianbiao Hou1Ke Gao3Heqing Jiang4Minghua Huang1( )
School of Materials Science and Engineering, Ocean University of China, Qingdao 266100, China
Open Studio for Marine Corrosion and Protection, Pilot National Laboratory for Marine Science and Technology, Qingdao 266100, China
Science Center for Material Creation and Energy Conversion, Institute of Frontier and Interdisciplinary Science, Shandong University, Qingdao 266237, China
Qingdao Key Laboratory of Functional Membrane Material and Membrane Technology, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, China

§ Hao Liu and Jilei Jiang contributed equally to this work.

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Graphical Abstract

Two propeller-shaped isomers, 4,4',4''-(benzo[1,2-b:3,4-b':5,6-b'']trithiophene-2,5,8-triyl)tris(2-(3-(dimethylamino)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione) (3ONIN) and 6,6',6''-(benzo[1,2-b:3,4-b':5,6-b'']trithiophene-2,5,8-triyl)tris(2-(3-(dimethylamino)propyl)-1H-benzo[de] isoquinoline-1,3(2H)-dione) (3PNIN), were synthesized and utilized as cathode interfacial materials in PM6:BTP-eC9-based organic solar cells (OSCs). The OSC based on 3PNIN shows higher power conversion efficiency (PCE = 17.73%) than that of 3ONIN (PCE = 16.82%).


Cathode interfacial materials (CIMs) stand as critical elemental in organic solar cells (OSCs), which can align energy levels, and foster ohmic contacts between the cathode and active layer of the OSCs. Nevertheless, the lagging advancement in CIMs has concurrently engendered the oversight of theoretical inquiries pertaining to the impact of molecular structure on their performance. Delving into this realm, we present two propeller-shaped isomers, 4,4',4''-(benzo[1,2-b:3,4-b':5,6-b'']trithiophene-2,5,8-triyl)tris(2-(3-(dimethylamino)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione) (3ONIN) and 6,6',6''-(benzo[1,2-b:3,4-b':5,6-b'']trithiophene-2,5,8-triyl)tris(2-(3-(dimethylamino)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione) (3PNIN), distinguished by their molecular planarity, as a promising foundation for crafting highly efficient OSCs. This study illuminates the superiority of 3PNIN with more plane structure, exemplified by its enhanced molar extinction coefficient, deeper lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energy levels, intensified self-doping effect, heightened electron mobility, and elevated conductivity, in comparison to its counterpart, 3ONIN. As a result, 3PNIN and 3ONIN-treated OSC devices yield efficiencies of 17.73% and 16.82%, respectively. This finding serves as a compelling validation of the critical role played by molecular planarity in influencing CIM performance.

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Nano Research
Pages 1564-1570
Cite this article:
Liu H, Jiang J, Dai S, et al. Propeller-shaped NI isomers of cathode interfacial material for efficient organic solar cells. Nano Research, 2024, 17(3): 1564-1570.






Web of Science






Received: 14 October 2023
Revised: 13 December 2023
Accepted: 11 January 2024
Published: 06 February 2024
© Tsinghua University Press 2024