Data-Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top-Down/Bottom-Up Design
© 2023 The Authors. Advanced Materials published by Wiley-VCH GmbH.
| Veröffentlicht in: | Advanced materials (Deerfield Beach, Fla.). - 1998. - 36(2024), 2 vom: 12. Jan., Seite e2305602 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2024
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| Zugriff auf das übergeordnete Werk: | Advanced materials (Deerfield Beach, Fla.) |
| Schlagworte: | Journal Article chemical building blocks computational screening donor-acceptor materials singlet fission statistical models |
| Zusammenfassung: | © 2023 The Authors. Advanced Materials published by Wiley-VCH GmbH. The high-throughput exploration and screening of molecules for organic electronics involves either a 'top-down' curation and mining of existing repositories, or a 'bottom-up' assembly of user-defined fragments based on known synthetic templates. Both are time-consuming approaches requiring significant resources to compute electronic properties accurately. Here, 'top-down' is combined with 'bottom-up' through automatic assembly and statistical models, thus providing a platform for the fragment-based discovery of organic electronic materials. This study generates a top-down set of 117K synthesized molecules containing structures, electronic and topological properties and chemical composition, and uses them as building blocks for bottom-up design. A tool is developed to automate the coupling of these building blocks at their C(sp2/sp)-H bonds, providing a fundamental link between the two dataset construction philosophies. Statistical models are trained on this dataset and a subset of resulting top-down/bottom-up compounds, enabling on-the-fly prediction of ground and excited state properties with high accuracy across organic compound space. With access to ab initio-quality optical properties, this bottom-up pipeline may be applied to any materials design campaign using existing compounds as building blocks. To illustrate this, over a million molecules are screened for singlet fission. tThe leading candidates provide insight into the features promoting this multiexciton-generating process |
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| Beschreibung: | Date Revised 11.01.2024 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1521-4095 |
| DOI: | 10.1002/adma.202305602 |