Magnetic doping in two-dimensional transition-metal dichalcogenide zirconium diselenide

Zirconium diselenide (ZrSe2) is one of many members of the layer-structured transition-metal dichalcogenide family. We report a systematic study of the magnetic properties of 1T-ZrSe2 doped with 3d transition metals (TM) using the first-principles calculation. The calculations show that the pristine 1T-ZrSe2 is semiconductors with indirect gaps of 0.439eV. The magnetism can be obtained for V, Cr, Mn, and Fe doping. The reduced total magnetic moment is 1.027μB, 1.841μB, 3.062μB, 0.249μB, respectively, and mainly comes from the transition metal 3d orbitals. The strong p-d hybridization was found between the 3d orbital of TM and 4p orbital of Se. We further performed DFT + U calculations with U on the TM impurities 6eV to describe the strong electron-electron correlation, we found that the magnetic moment of dopants were been increased to 2.791μB, 3.152μB, 4.348μB, 4.600μB, respectively, which indicates a transition from the low to high spin state. The electronic structure analysis reveals that the V, Cr, Mn, and Fedoped systems turn into magnetic metal. These results can provide useful guidance to engineer the magnetic properties of 1T-ZrSe2 in future experiments.