Induced magnetism in transition metal-doped 1T-ZrS2

Electronic properties and magnetic behaviors of 1T-ZrS2 doped with 3d transition metals (TM) were investigated using the first-principles calculation. We doped the transition metal atoms from the IIIB to VIB groups in nonmagnetic 1T-ZrS2 nanomaterial. Our calculations show that the pristine 1T-ZrS2 is a semiconductor with indirect gaps of 1.106eV. The magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doped system. The polarized charges mainly arise from the localized 3d electrons of the TM atom. The strong p–d hybridization was found between the 3d orbitals of TM and 3p orbitals of S. The substituted 1T-ZrS2 can be a metal, semiconductor or half-metal. Analysis of the band structure and magnetic properties indicates that TM-doped ZrS2 (TM = V, Fe, Cu) is half-metallic and in favour of spin injection. In contrast, V-doped ZrS2 has relatively wide half-metallic gap (0.450eV), and V-doped 1T-ZrS2 is ideal for spin injection. These results are useful for spintronics application and important for the development of semiconductor spintronics. [Display omitted] •Pristine 1T-ZrS2 is a semiconductor with indirect gaps of 1.106eV.•Magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doped system.•Strong p–d hybridization was found between TM 3d orbitals and S 3p orbitals.•V-doped ZrS2 has relatively wide half-metallic gap (0.450eV).