First-principles investigation of two-dimensional magnesium chloride: Environmental stability and fundamental properties

A collaborative effort of experiment, density-functional theory (DFT)-based simulations and machine learningbased predictions have allowed the discovery of a very large number of different two-dimensional (2D) materials that were deposed in various databases. However, not all of these invented 2D materials are well studied and characterized, and, therefore, a comprehensive study of their functionality is needed. In this study, novel 2D magnesium dichloride (2D MgCl2) has been selected for systematical discovery of its structural integrity, fundamental properties and environmental stability via DFT-based calculations. This work not only proposes detailed characterization of novel 2D MgCl2 but highlights the importance of investigation of recently invented materials in general.