Impact of ester-anchored alkyl side chains on the interfacial arrangement and charge transfer in organic solar cells
Abstract As an effective strategy for morphology optimization, side-chain engineering significantly improves photovoltaic performance of all-small-molecule organic solar cells (ASM-OSCs) by improving molecular aggregation, promoting charge transfer, and reducing charge recombination. However, the understanding of side-chain engineering on blending morphology and microscopic mechanism remains unclear, leading to the challenge of targeted materials design for achieving higher power conversion efficiency (PCE). Herein, we investigated the ester-anchored alkyl side chains with steric-hindrance effect on the blending morphology and revealed the essential reason for the lower energy loss (Eloss). The results show that the ester-anchored alkyl side chains enhance the intermolecular interactions, especially the coulomb interactions leading to the delocalization of the molecular wave function. Meanwhile, optimization of the interfacial molecular arrangement yields favorable interfacial stacking and tunes the charge-transfer state energy to facilitate the charge-transfer possess. Further, through inhibiting the charge recombination process, the steric-hindrance effect of the ester-anchored alkyl side chains obtains a lower Eloss. This work provides a theoretical basis for the future rational design of side-chain engineering to exploit the steric-hindrance effect toward high-performance ASM-OSCs..
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:142 |
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| Enthalten in: |
Theoretical chemistry accounts - 142(2023), 10 vom: 28. Sept. |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Cheng, Lei [VerfasserIn] |
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| Links: |
Volltext [lizenzpflichtig] |
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| Themen: |
Charge transfer |
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| Anmerkungen: |
© The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
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| doi: |
10.1007/s00214-023-03051-3 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| 520 | |a Abstract As an effective strategy for morphology optimization, side-chain engineering significantly improves photovoltaic performance of all-small-molecule organic solar cells (ASM-OSCs) by improving molecular aggregation, promoting charge transfer, and reducing charge recombination. However, the understanding of side-chain engineering on blending morphology and microscopic mechanism remains unclear, leading to the challenge of targeted materials design for achieving higher power conversion efficiency (PCE). Herein, we investigated the ester-anchored alkyl side chains with steric-hindrance effect on the blending morphology and revealed the essential reason for the lower energy loss (Eloss). The results show that the ester-anchored alkyl side chains enhance the intermolecular interactions, especially the coulomb interactions leading to the delocalization of the molecular wave function. Meanwhile, optimization of the interfacial molecular arrangement yields favorable interfacial stacking and tunes the charge-transfer state energy to facilitate the charge-transfer possess. Further, through inhibiting the charge recombination process, the steric-hindrance effect of the ester-anchored alkyl side chains obtains a lower Eloss. This work provides a theoretical basis for the future rational design of side-chain engineering to exploit the steric-hindrance effect toward high-performance ASM-OSCs. | ||
| 650 | 4 | |a Organic solar cell |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Small-molecule donor |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Charge transfer |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Energy loss |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Intermolecular interaction |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Li, Qing |4 aut | |
| 700 | 1 | |a Xu, Yi-Zhou |4 aut | |
| 700 | 1 | |a Jian, Jun-Ze |4 aut | |
| 700 | 1 | |a Xu, Gui-Zhang |4 aut | |
| 700 | 1 | |a Huang, Min-Mei |4 aut | |
| 700 | 1 | |a Jiang, Xin-Yu |4 aut | |
| 700 | 1 | |a Wang, Jian-Ping |4 aut | |
| 700 | 1 | |a Li, Ming-Yang |4 aut | |
| 700 | 1 | |a Sun, Guang-Yan |4 aut | |
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