Family of two-dimensional transition metal dichlorides : fundamental properties, structural defects, and environmental stability
Kistanov, Andrey A.; Shcherbinin, Stepan A.; Botella, Romain; Davletshin, Artur; Cao, Wei (2022-03-01)
Kistanov, A. A., Shcherbinin, S. A., Botella, R., Davletshin, A., & Cao, W. (2022). Family of two-dimensional transition metal dichlorides: Fundamental properties, structural defects, and environmental stability. The Journal of Physical Chemistry Letters, 13(9), 2165–2172. https://doi.org/10.1021/acs.jpclett.2c00367
© 2022 The Authors. Published by American Chemical Society. CC BY 4.0.
https://creativecommons.org/licenses/by/4.0/
https://urn.fi/URN:NBN:fi-fe2022060844682
Tiivistelmä
Abstract
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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