Family of Two Dimensional Transition Metal Dichlorides Fundamental Properties, Structural Defects, and Environmental Stability
This work provides a comprehensive characterization of a new family of 2D materials, which is incremental as it builds on existing databases and methods.
The researchers systematically investigated the structural stability, fundamental properties, structural defects, and environmental stability of a family of transition metal dichlorides using density functional theory (DFT) calculations, highlighting the importance of characterizing these new 2D materials.
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.