The Effect of Miscibility and Morphology of Porphyrin Donors and Non-Fullerene Acceptors on Exciton Dissociation Processes: A Quantum Chemical and Molecular Dynamics Study

被引:1
作者
Wu, Li-Na [2 ,3 ]
Li, Ming-Yang [3 ]
Huang, Jiu-Chang [3 ]
Sun, Guang-Yan [1 ,3 ]
机构
[1] Zhuhai Coll Sci & Technol, Sch Appl Chem & Mat, Zhuhai 519041, Guangdong, Peoples R China
[2] Baicheng Normal Univ, Dept Chem, Baicheng 137000, Peoples R China
[3] Yanbian Univ, Fac Sci, Dept Chem, Yanji 133002, Jilin, Peoples R China
基金
中国国家自然科学基金;
关键词
donor-acceptor systems; density functional calculations; exciton dissociation; heterojunction organic photovoltaic cells; microscopic morphology; ORGANIC SOLAR-CELL; CHARGE-TRANSFER; SIDE-CHAINS; EFFICIENT; PERFORMANCE; CHEMISTRY;
D O I
10.1002/cptc.202300011
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Porphyrins and their derivatives have been employed extensively in organic solar cells (OSCs) in recent years. However, a deeper understanding of the exciton dissociation process for the porphyrin donor/non-fullerene acceptor (NFA) interface is still lacking. Herein, we have combined quantum chemistry and molecular dynamics simulations to explore the combination of mono and dimer porphyrin donors with various types of NFAs. The work reveals that the key issue lies in the exciton dissociation process of porphyrin materials, which have strong crystallinity to increase spacing (more than 5.0 angstrom), resulting in lesser miscibility and weaker intermolecular pi-pi stacking. The pathway for exciton dissociation will be limited by the small number of high-energy charge transfer (CT) states. To solve the above-mentioned issues, we implement an improved strategy for modifying the side chain of the terminal unit, reducing the stacking distance to 4.4 angstrom, while the number of CT states reaches up to 40 % (3/A3 style 1). Additionally, the results also indicate the development potential for all porphyrin OSCs, particularly, the charge recombination (k(CR)) rate of the 1/Rf-Iso system is lowered by nearly nine orders of magnitude. This research may offer fresh perspectives for extending the application range of porphyrin materials in OSCs.
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页数:10
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