Copper-doped induced ferromagnetic half-metal zirconium diselenide single crystals

Two-dimensional (2D) magnetic layered materials have attracted considerable attention in memory storage devices due to their exciting magnetic ordering. Herein, the electronic and magnetic properties of high-quality single crystals zirconium diselenide and copper (Cu)-doped zirconium diselenide as grown via chemical vapor transport technique combined with first principle density functional theory calculations were investigated. A semimetallic state is recognized for Cu_0.052Zr_0.93Se₂ as measured through resistance versus temperature measurements and angle resolved photoemission spectroscopy (ARPES). The magnetic measurement shows diamagnetic semiconducting behaviour for ZrSe₂, whereas Cu_0.052Zr_0.93Se₂ exhibits ferromagnetic character via applying perpendicular magnetic field. Cu_0.052Zr_0.93Se₂ reveals the room temperature magnetic moment ∼0.0125 emu g^-1, while the Curie temperature is ∼363.49 K. Furthermore, first principle density functional theory (DFT) calculations show energetically long range ferromagnetic ordering in a half-metallic Cu-doped ZrSe₂, while a diamagnetic state in case of ZrSe₂ agrees well with experiment results. These results suggest that due to strong interaction elements at the octahedral site of zirconium atoms when replaced by copper atoms, which can change the spin ordering of electrons and make zirconium vacancy, while their magnetic moment is increased. Very importantly the half-metallic character of Cu_0.052Zr_0.93Se₂ promotes much spin polarized electrons around the Fermi level, suggesting significant potential in future memory devices and spintronic applications.