An Ab Initio Study of Monolayer Mn2Mg2X5 (X = S, Se), a Novel Family of 2D Half‐Metallic Ferromagnets

Abstract

The recent advances in the synthesis of 2D magnetic materials have raised hopes for their potential use in next‐generation spintronics devices. These candidates, however, still possess relatively low magnetic transition temperatures and small magnetic anisotropy energies to achieve efficient functionality. Aiming to find high‐performance 2D magnetic crystals, the authors predict (X = S, Se) as a novel family of 2D ferromagnets with half‐metallic electronic properties. A single‐channel spin bandgap of ≈2 eV makes them suitable for spin‐filtering applications. Their easy‐plane magnetic anisotropy is relatively high, especially in the case of (MAE = 1.46 meV/Mn). Furthermore, the magnetic transition temperature of these compounds is relatively high ( ≈ 200 K) compared to those of most synthesized 2D magnetic compounds. The existence of nonmagnetic van der Waals analogs of these compounds, such as , accompanied by their energy, dynamic, thermal, and mechanical stability, suggest that they have a good probability of being synthesized.