University of Oulu

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.

Family of two-dimensional transition metal dichlorides : fundamental properties, structural defects, and environmental stability

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Author: Kistanov, Andrey A.1; Shcherbinin, Stepan A.2; Botella, Romain1;
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, Oulu 90014, Finland
2Peter the Great Saint Petersburg Polytechnical University, Saint Petersburg 195251, Russia
3Center for Subsurface Energy and the Environment, The University of Texas at Austin, Austin, Texas 78712, United States
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 3.4 MB)
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Language: English
Published: American Chemical Society, 2022
Publish Date: 2022-06-08


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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Series: Journal of physical chemistry letters
ISSN: 1948-7185
ISSN-E: 1948-7185
ISSN-L: 1948-7185
Volume: 13
Issue: 9
Pages: 2165 - 2172
DOI: 10.1021/acs.jpclett.2c00367
Type of Publication: A1 Journal article – refereed
Field of Science: 221 Nanotechnology
Funding: A.A.K., R.B., and W.C. acknowledge funding provided by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement 101002219). S.A.Sh. is thankful for the funding provided by the Ministry of Science and Higher Education of the Russian Federation as part of World-class Research Center program: Advanced Digital Technologies (Contract 075-15-2020-934 dated 17.11.2020). A.D. is thankful for the funding provided by the American Chemical Society.
EU Grant Number: (101002219) CATCH - Cross-dimensional Activation of Two-Dimensional Semiconductors for Photocatalytic Heterojunctions
Copyright information: © 2022 The Authors. Published by American Chemical Society. CC BY 4.0.