A first-principles study on the layer-dependent properties of Hematene

Since the discovery of graphene, two-dimensional (2D) materials have generated considerable interest in research. Recently, non-Van der Waals 2D materials such as magnetene (Fe₃O₄), ilmenene (FeTiO₃), and chromitene (FeCr₂O₄) have emerged, showing broad potential in applications such as electronics, sensors, catalysis, and energy storage. In this context, hematene—a 2D nanomaterial derived from hematite (α-Fe₂O₃)—is a promising candidate with potential applications in catalysis, nonlinear optics, electronics, and spintronics. Hematite is an abundant, low-cost oxide widely used in energy and environmental applications. It is also an n-type semiconductor that has recently been reclassified from antiferromagnetic to altermagnetic, increasing interest in studying its two-dimensional forms. This work analyzes how the band structure and electronic and magnetic properties of hematene depend on the number of layers, from bulk material to a single layer of hematene, using first-principles calculations based on density functional theory.

Keywords: 2D materials, Hematene, Hematite, Density functional theory, Magnetic properties.