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Thousand-atom ab initio calculations of excited states at organic/organic interfaces: toward first-principles investigations of charge photogeneration
https://repository.lib.tottori-u.ac.jp/records/7323
https://repository.lib.tottori-u.ac.jp/records/7323d9038acf-1b72-4cc0-acbd-f2c400a0cee7
| 名前 / ファイル | ライセンス | アクション |
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pccp20_26443.pdf (1.5 MB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||||||||||||||||||
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| 公開日 | 2020-08-17 | |||||||||||||||||||||||
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| タイトル | Thousand-atom ab initio calculations of excited states at organic/organic interfaces: toward first-principles investigations of charge photogeneration | |||||||||||||||||||||||
| 言語 | en | |||||||||||||||||||||||
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| 言語 | eng | |||||||||||||||||||||||
| 資源タイプ | ||||||||||||||||||||||||
| 資源タイプ | journal article | |||||||||||||||||||||||
| 著者 |
Fujita, Takatoshi
× Fujita, Takatoshi
× Alam, Md. Khorshed
× 星, 健夫
× Fujita, Takatoshi
× Alam, Md. Khorshed
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| 著者所属（英） | ||||||||||||||||||||||||
| 言語 | en | |||||||||||||||||||||||
| 値 | Institute for Molecular Science | |||||||||||||||||||||||
| 著者所属（英） | ||||||||||||||||||||||||
| 言語 | en | |||||||||||||||||||||||
| 値 | Department of Physics, University of Barisal | |||||||||||||||||||||||
| 著者所属（英） | ||||||||||||||||||||||||
| 言語 | en | |||||||||||||||||||||||
| 値 | Department of Applied Mathmatics and Physics, Tottori University | |||||||||||||||||||||||
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| 内容記述タイプ | Other | |||||||||||||||||||||||
| 内容記述 | Predicting electronically excited states across electron-donor/electron acceptor interfaces is essential for understanding the charge photogeneration process in organic solar cells. However, organic solar cells are large and disordered systems, and their excited states cannot be easily accessed by conventional quantum chemistry approaches. Moreover, a large number of excited states must be obtained to fully understand the charge separation mechanism. Recently, we have developed a novel fragment-based excited state method which can efficiently calculate a large number of states in molecular aggregates. In this article, we demonstrate the large-scale excited-state calculations by investigating interfacial charge transfer (ICT) states across the electron-donor/electron acceptor interfaces. As the model systems, we considered the face-on and edge-on configurations of pentacene/C60 bilayer heterojunction structures. These model structures contain approximately 1.8 × 105 atoms, and their local interface regions containing 2000 atoms were treated quantum mechanically, embedded in the electrostatic potentials from the remaining parts. Therefore, the charge delocalization effect, structural disorder, and the resulting heterogeneous electrostatic and polarizable environments were taken into account in the excited-state calculations. The computed energies of the low-lying ICT states are in reasonable agreement with experimental estimates. By comparing the edge-on and face-on configurations of the pentacene/C60 interfaces, we discuss the influence of interfacial morphologies on the energetics and charge delocalization of ICT states. In addition, we present the detailed characterization of excited states and highlight the importance of hybridization effects between pentacene excited states and ICT states. The large-scale ab initio calculations for the interface systems enabled the exploration of the ICT states, leading to first-principles investigation of the charge separation mechanism in organic solar cells. | |||||||||||||||||||||||
| 書誌情報 |
Physical Chemistry Chemical Physics en : Physical Chemistry Chemical Physics 巻 20, 号 41, p. 26443-26452, 発行日 2018-11-07 |
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| 収録物識別子タイプ | ISSN | |||||||||||||||||||||||
| 収録物識別子 | 14639076 | |||||||||||||||||||||||
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| 収録物識別子タイプ | NCID | |||||||||||||||||||||||
| 収録物識別子 | AA11301773 | |||||||||||||||||||||||
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| 関連タイプ | isVersionOf | |||||||||||||||||||||||
| 識別子タイプ | DOI | |||||||||||||||||||||||
| 関連識別子 | 10.1039/C8CP05574B | |||||||||||||||||||||||
| 権利 | ||||||||||||||||||||||||
| 権利情報 | © Royal Society of Chemistry 2018 | |||||||||||||||||||||||
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| 識別子タイプ | URI | |||||||||||||||||||||||
| 関連識別子 | https://pubs.rsc.org/en/content/articlelanding/2018/CP/C8CP05574B | |||||||||||||||||||||||
| 関連名称 | https://pubs.rsc.org/en/content/articlelanding/2018/CP/C8CP05574B | |||||||||||||||||||||||
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| 出版タイプ | AM | |||||||||||||||||||||||
