Family of Two-Dimensional Transition Metal Dichlorides: Fundamental Properties, Structural Defects, and Environmental Stability
A large number of novel two-dimensional (2D) materials are constantly being discovered and deposited in databases. Consolidated implementation of machine learning algorithms and density functional theory (DFT)-based predictions have allowed the creation of several databases containing an unimaginabl...
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Veröffentlicht in: | The journal of physical chemistry letters 2022-03, Vol.13 (9), p.2165-2172 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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Zusammenfassung: | A large number of novel two-dimensional (2D) materials are constantly being discovered and deposited in databases. Consolidated implementation of machine learning algorithms and density functional theory (DFT)-based predictions have allowed the creation of several databases containing an unimaginable number of 2D samples. As the next step in this chain, the investigation leads to a comprehensive study of the functionality of the invented materials. In this work, a family of transition metal dichlorides have been screened out for systematic investigation of their structural stability, fundamental properties, structural defects, and environmental stability via DFT-based calculations. The work highlights the importance of using the potential of the invented materials and proposes a comprehensive characterization of a new family of 2D materials. |
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ISSN: | 1948-7185 1948-7185 |
DOI: | 10.1021/acs.jpclett.2c00367 |