Charge transfer regulated by domain differences between host and guest donors in ternary organic solar cells

Li, Mingyang; Ren, Yin; Huang, Jiu‐Chang; Sui, Ming‐Yue; Sun, Guang‐Yan; Su, Zhong‐Min

doi:10.1039/d2ta06099j

Cited by 5 publications

(4 citation statements)

References 50 publications

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“…The general AMBER force field (GAFF) uses 33 basic atom types and 22 special atom types covering almost all chemical spaces consisting of H, C, N, O, S, P, F, Cl, Br, and I . Based on more than thousands of optimizations and single-point calculations by researchers, it has been verified as a complete force field, available for all parameters of the basic atom types. , At present, it is widely used in the theoretical study of OSCs using GAFF for MD of the donor and acceptor, and the obtained data are consistent with the quantum calculations, which verifies the reliability of GAFF. − Taking the acceptor as an example, the dihedral angles of acceptors obtained from MD results were concentrated around the lowest potential energy range of the DFT scanned structures shown in Figure S1 in the Supporting Information. In terms of atomic charge fitting, the constrained electrostatic potential (RESP) fitting method solves the problems of conformational dependence as well as numerical instability of internal atomic charges and atomic equivalence well, and GAFF with RESP charges can better describe the intra- and intermolecular interactions .…”

Section: Theoretical Calculationsmentioning

confidence: 75%

Insights into the Charge-Transfer Mechanism and Stacking Structures in a Large Sample of Donor/Acceptor Models of a Non-Fullerene Organic Solar Cell

Wang

Zhou

Zhao

et al. 2023

ACS Sustainable Chem. Eng.

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Non-fullerene acceptors (NFAs) have boomed in the field of organic solar cells (OSCs); however, the charge generation mechanism remains elusive owing to the complex molecular stacking patterns in the active layer and numerous selections of the donor and acceptor for practical OSCs. Herein, we built 178 interfacial models consisting of molecules M-Phs and BTP-eC9 as the donor (D) and acceptor (A), respectively, to reveal the relationship between the molecular stacking patterns and charge-transfer (CT) mechanisms. After obtaining the optimized D/A structures, we divided the 178 D/A dimers into different groups (T-S, C-S, N-N groups) based on the molecular stacking pattern by positional parameters (i.e., centroid distance and angle) and calculated their interfacial properties. The results indicate that multichannel exciton dissociation mechanisms exist in the M-Phs/BTP-eC9 active layer (i.e., hot exciton and direct excitation mechanisms, the intermolecular electric field (IEF) mechanism, and hole transfer) and the different CT mechanisms are mainly attributed to changes in the stacking patterns caused by the different portions of the acceptor approaching the skeleton of the donor. We further classified the group with the terminal unit of the acceptor inclined to approach different portions of the donor skeleton in detail by a molecular orientation (face-on, edge-on, and slipped), and we found a strong correlation between the energy of the lowest charge-transfer state (E CT ) and the distance of the centroid between the terminal unit of the acceptor and the π bridge of the donor. This work provides a robust description of the relationship between molecular stackings and CT mechanisms, suggesting the crucial role of D and A arrangements in the NFA-based active layer. KEYWORDS: non-fullerene, all-small organic solar cells (ASM-OSCs), charge-transfer (CT) mechanisms, molecular stacking, energy of the CT state (E CT )

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Section: Theoretical Calculationsmentioning

confidence: 75%

Insights into the Charge-Transfer Mechanism and Stacking Structures in a Large Sample of Donor/Acceptor Models of a Non-Fullerene Organic Solar Cell

Wang

Zhou

Zhao

et al. 2023

ACS Sustainable Chem. Eng.

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“…However, the charge transfer process accompanied by charge recombination, and the competition between the two processes, will result in very different PCEs of OSCs. It was reported that the donor and acceptor arrangement could be face-on, edge-on and slipped in donor/acceptor interfaces, and the face-on interfaces make the largest contribution to the charge transfer [46,48,49]. In this work, the interface models extracted from the final equilibrium system with a face-on style are mainly considered, which normally have good intermolecular π-π stacking (shown in Figure S6).…”

Section: The Charge Separation and Recombination At The D/a Interfacementioning

confidence: 99%

A Theoretical Study on the Underlying Factors of the Difference in Performance of Organic Solar Cells Based on ITIC and Its Isomers

Huang,

Wang,

Pan

et al. 2023

Molecules

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Recently, non-fullerene-based organic solar cells (OSCs) have made great breakthroughs, and small structural differences can have dramatic impacts on the power conversion efficiency (PCE). We take ITIC and its isomers as examples to study their effects on the performance of OSCs. ITIC and NFBDT only differed in the side chain position, and they were used as models with the same donor molecule, PBDB-T, to investigate the main reasons for the difference in their performance in terms of theoretical methods. In this work, a detailed comparative analysis of the electronic structure, absorption spectra, open circuit voltage and interfacial parameters of the ITIC and NFBDT systems was performed mainly by combining the density functional theory/time-dependent density functional theory and molecular dynamics simulations. The results showed that the lowest excited state of the ITIC molecule possessed a larger ∆q and more hybrid FE/CT states, and PBDB-T/ITIC had more charge separation paths as well as a larger kCS and smaller kCR. The reason for the performance difference between PBDB-T/ITIC and PBDB-T/NFBDT was elucidated, suggesting that ITIC is a superior acceptor based on a slight modulation of the side chain and providing a guiding direction for the design of superior-performing small molecule acceptor materials.

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“…In addition, the distribution in the region of 01-301 of the dihedral angle of PTB7-Th/IEICO -PM6/Y6 -PTB7-Th/ITIC -PTB7-Th/IEICO-4F This journal is © The Royal Society of Chemistry 2024 -PTB7-Th/IT-4F -PM6/IT-4F gradually increases, which corresponds to a face-on stacking orientation. 17 So more face-on stacking in the compounded morphology could increase the probability of energy inversion, which indicates that the probability of energy inversion is directly affected by the D/A stacking.…”

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confidence: 99%

“…15 Besides, Δ E 3 is related to the film morphology of the donor/acceptor (D/A) blend, including D/A stacking distance and stacking orientation. 16,17 In this sense, the elucidation of CT characteristics is likely to achieve the goal of loss reduction.…”

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confidence: 99%

A hybridization-induced charge-transfer state energy arrangement reduces nonradiative energy loss in organic solar cells

Ren,

Sui,

Peng

et al. 2024

Chem. Commun.

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Charge transfer regulated by domain differences between host and guest donors in ternary organic solar cells

Abstract: A clear selection rule for the third component is the premise for improving the efficiency of ternary organic solar cells (T-OSCs), which is also the top priority for clarifying the...

Cited by 5 publications

References 50 publications

Insights into the Charge-Transfer Mechanism and Stacking Structures in a Large Sample of Donor/Acceptor Models of a Non-Fullerene Organic Solar Cell

Insights into the Charge-Transfer Mechanism and Stacking Structures in a Large Sample of Donor/Acceptor Models of a Non-Fullerene Organic Solar Cell

A Theoretical Study on the Underlying Factors of the Difference in Performance of Organic Solar Cells Based on ITIC and Its Isomers

A hybridization-induced charge-transfer state energy arrangement reduces nonradiative energy loss in organic solar cells

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