Modulating the organic photovoltaic properties of non-fullerene acceptors by molecular modification based on Y6: a theoretical study

Zhang, Cai-Rong; Yu, Hai-Yuan; Zhang, Mei-Ling; Liu, Xiao-Meng; Chen, Yu-Hong; Liu, Zi-Jiang; Wu, You-Zhi; Chen, Hong-Shan

doi:10.1039/d3cp02520a

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp02520a

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Modulating the organic photovoltaic properties of non-fullerene acceptors by molecular modification based on Y6: a theoretical study

Cai-Rong Zhang,

Hai-Yuan Yu,

Mei-Ling Zhang

et al.

Abstract: Developing non-fullerene acceptors (NFAs) by modifying backbone, side chains and end groups is the most important strategy to improve power conversion efficiency of organic solar cells (OSCs). Among numerous developed...

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Cited by 9 publications

References 72 publications

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Theoretical Study on Functionalizing A–D–A Type Non‐Fullerene Acceptor by Fused Rings and Side Chains for Organic Solar Cells

Ma,

Zhang,

Zhang

et al. 2023

Advcd Theory and Sims

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The modification of fused rings in the central backbone, side chains, and end groups of the non‐fullerene acceptor (NFA) for organic solar cells (OSCs) can modulate properties and photovoltaic performance. In order to investigate the effect of fused rings and side chains on photovoltaic performance, PBDB‐T is selected as electron donor and IDTIC, IDIC, IDIC‐PhC6, IDIC‐C4Ph, 4TIC, ITIC‐OE, IDTTIC, ITC6‐IC, ITIC, and C8‐ITIC are selected as NFAs. Based on quantum chemistry calculations, the geometries, electronic structures, excitation properties, excited‐state lifetimes, and electrostatic potentials (ESPs) of the monomer and the PBDB‐T:NFA complexes are studied, and the rate constants of charge transfer (CT), exciton dissociation (ED) and charge recombination (CR) processes are analyzed. The results show that the increase of fused‐ring in NFA's backbone by substituting phenyl or thienyl with bithiophene can elevate the highest occupied molecular orbital energies, reduce the gap of frontier molecular orbital energies, induce red‐shift of absorption spectrum, increase CT energy, improve CT and ED rates. This work provides a detailed understanding of tuning optoelectronic properties and photovoltaic performance by modifying NFA's side chains and extending backbones.

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Theoretical Study on Functionalizing A–D–A Type Non‐Fullerene Acceptor by Fused Rings and Side Chains for Organic Solar Cells

Ma,

Zhang,

Zhang

et al. 2023

Advcd Theory and Sims

Self Cite

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Heterojunction Organic Solar Cells with Efficient Charge Mobility and Separation Capabilities Studied by DFT

Huang,

Zhang,

Song

et al. 2024

Chemistry A European J

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The properties of the active layer materials play a decisive role in determining the power conversion efficiency of organic solar cells (OSCs). Chlorophyll and its derivatives are abundant and environmentally friendly functional organic molecular materials. Using density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT), we have calculated the absorption spectra and their excited state properties based on optimized ground state structures. It was found that bacteriochlorin exhibits superior structural properties, a smaller energy gap and hole reorganization energy, redshifted absorption spectra, and higher hole mobility compared to the donor D18. This suggests that bacteriochlorin exhibits superior donor properties. Comparative studies between o‐AT‐2Cl and m‐AT‐2Cl showed that o‐AT‐2Cl had superior acceptor properties, implying that differences in substitution positions can influence the physicochemical properties of non‐fullerene acceptors (NFAs). Subsequently, six bulk heterojunctions (BHJs) were constructed by combining three donors with nonfused ring electron acceptors, o‐AT‐2Cl and m‐AT‐2Cl. The bacteriochlorin‐based BHJs performed well among them, with BChl3/o‐AT‐2Cl and BChl4/o‐AT‐2Cl having the largest interfacial charge separation rate. The results suggested that BHJs composed of bacteriochlorin and NFAs can improve OSCs' photovoltaic performance, providing a feasible scheme for designing efficient OSCs.

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Machine Learning Study on the Virtual Screening of Donor–Acceptor Pairs for Organic Solar Cells

Li,

Zhang,

Zhang

et al. 2024

Physica Status Solidi (a)

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The selection of electron donors and nonfullerene acceptors (NFAs) in organic solar cells (OSCs) is crucial for improving photovoltaic performance. Machine learning (ML) has brought a breakthrough solution. Herein, 292 donor‐NFA pairs with experimental OSC parameters from the reported articles are collected. The ML descriptors include device processing parameters, molecular properties, and molecular structure. The five ML regression models, random forest (RF), extra tree regression, gradient boosting regression tree, adaptive boosting, and artificial neural network (ANN) are trained. GridSearchCV is used for hyperparameter optimization of ML regression models. The SHapley Additive exPlanation approach is employed to analyze descriptor importance. Among the trained five ML models, the RF model shows superior performance, achieving Pearson's correlation coefficient (r) of 0.81 on the test set. Based on the donors and NFAs in constructed dataset, the 9779 donor–NFA pairs for OSCs are generated by randomly combining donor and acceptor molecules. The trained RF model is utilized to predict the power conversion efficiency (PCE) of new donor–acceptor pairs for OSCs. The results indicate that the OSC composed of PBDB‐TF as donor and L8‐BO as acceptor can achieve the remarkable PCE of 17.9%.

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Modulating the organic photovoltaic properties of non-fullerene acceptors by molecular modification based on Y6: a theoretical study

Abstract: Developing non-fullerene acceptors (NFAs) by modifying backbone, side chains and end groups is the most important strategy to improve power conversion efficiency of organic solar cells (OSCs). Among numerous developed...

Cited by 9 publications

References 72 publications

Theoretical Study on Functionalizing A–D–A Type Non‐Fullerene Acceptor by Fused Rings and Side Chains for Organic Solar Cells

Theoretical Study on Functionalizing A–D–A Type Non‐Fullerene Acceptor by Fused Rings and Side Chains for Organic Solar Cells

Heterojunction Organic Solar Cells with Efficient Charge Mobility and Separation Capabilities Studied by DFT

Machine Learning Study on the Virtual Screening of Donor–Acceptor Pairs for Organic Solar Cells

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