First-principles study of two-dimensional half-metallic ferromagnetism in CrSiSe4 monolayer

Two-dimensional (2D) ferromagnetic (FM) half-metallic materials have attracted intensive attention due to their unique electronic and magnetic properties and potential applications in spintronic devices. In this study, we predicted a stable 2D half-metallic material monolayer CrSiSe4using first-principles density functional theory. The structure, electronic and magnetic properties were systematically studied. The calculations show that the monolayer CrSiSe4is a dynamically stable FM half-metallic material. The spin-dependent transport properties and the Curie temperature up to 239 K are demonstrated. The spin band gap of monolayer CrSiSe4was about 0.83 eV by the the Heyd-Scuseria-Ernzerhof function calculation. The magnetic anisotropy energy of each Cr atom in the monolayer of CrSiSe4is-552.3μeV. When the applied biaxial tensile strain is greater than 2%, monolayer CrSiSe4spin-up conduction band and valence band will show a band gap at the Fermi level, and the electronic properties change from a half-metal to a semiconductor. Thus, the monolayer CrSiSe4can provide an ideal candidate material for exploring 2D magnetic and spintronics experiments.