Multiferroicity driven by single-atom adsorption on the two-dimensional semiconductor ScCl3

Abstract

In recent years, two-dimensional (2D) transition metal halides (such as CrI₃) have received more and more attention for the practical applications of spintronic devices due to their unique electronic and magnetic properties. However, most 2D transition metal halides are centrosymmetric and are non-polar, which hinders their applications on nonvolatile memories. Here, on the basis of first-principles calculations, we predict that the adsorption of K single-atoms on the ScCl₃ monolayer (denoted as K@ScCl₃) could break the structural centrosymmetry and induce a reversible large out-of-plane electric polarization. Simultaneously, the adsorption of K single-atoms induces a magnetic moment localized on Sc ions, which forms a ferromagnetic order with an estimated Curie temperature of ∼37 K. These make the K@ScCl₃ monolayer a ferromagnetic ferroelectric semiconductor. These findings propose a new route to realize 2D multiferroic materials, which is of great significance for the research and development of spintronics.