First-principles investigation of ScX2 (X = Cl, Br, or I) monolayers for flexible spintronic and electronic applications

Abstract

Two-dimensional (2D) nanomaterials with multiple characteristics are potential candidates as nanodevices for various applications. Herein, a family of 2D ScX₂ (X = Cl, Br, or I) monolayers with functional properties are theoretically proposed to investigate their potential applications in spintronics and electronics. We show that these new nanomaterials possess ferromagnetic and semiconducting properties. The ScX₂ monolayers hold intrinsic magnetism, which is ascribed to the ionic interaction between the Sc and X atoms. The magnetism is robust under repeated applied strains, which make them promising as flexible spintronic materials. Furthermore, we demonstrate that the ScX₂ monolayers present semiconducting features and ultra-mobile carrier mobilities (∼10³ cm² V⁻¹ s⁻¹) benefited from their small deformation potentials. The carrier mobilities of the ScX₂ monolayers are comparable with or more mobile than those of most 2D nanomaterials, which make them potential candidates as high-performance electronics. Our results suggest that the ScX₂ monolayers may find various applications in flexible spintronics and electronics.