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

TL;DR

This paper systematically investigates a family of 2D transition metal dichlorides, analyzing their stability, properties, defects, and environmental resilience using DFT calculations to advance understanding of these novel materials.

Contribution

It provides a comprehensive DFT-based characterization of a new family of 2D transition metal dichlorides, emphasizing their potential applications.

Findings

Demonstrates structural stability of the materials

Identifies key fundamental properties and defects

Assesses environmental stability of the 2D materials

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.