Family of Two Dimensional Transition Metal Dichlorides Fundamental Properties, Structural Defects, and Environmental Stability

Abstract

A large number of novel two-dimensional (2D) materials are constantly discovered and deposed into the databases. Consolidate implementation of machine learning algorithms and density functional theory (DFT) based predictions have allowed creating several databases containing an unimaginable amount of 2D samples. 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 has been screened out for systematical 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.

References in corpus (11)

• Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
• Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping
• Recent progress in the assembly of nanodevices and van der Waals heterostructures by deterministic placement of 2D materials
• The Role of H2O and O2 Molecules and Phosphorus Vacancies in the Structure Instability of Phosphorene
• Exploring the Charge Localization and Band Gap Opening of Borophene: A First-Principles Study
• Few layer 2D pnictogens catalyze the alkylation of soft nucleophiles with esters
• Atomic-scale mechanisms of defect- and light-induced oxidation and degradation of InSe
• Electronic and magnetic characterization of epitaxial CrBr${}_3$ monolayers
• Environmental Stability of Bismuthene: Oxidation Mechanism and Structural Stability of 2D Pnictogens
• First-Principles Prediction of Two-Dimensional B3C2P3 and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Applications
• Point Defects in Two-Dimensional γ-Phosphorus Carbide

Cited by in corpus (4)

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• Computational characterization of novel nanostructured materials: A case study of NiCl${}_2$
• Electron density control in tungsten diselenide monolayers via photochlorination