The Modulation of Magnetic Properties in 1T-ZrS2 Monolayer via Nonmetal Doping and Strain Engineering

Two-dimensional magnetic materials with weak spin-orbit coupling would endow them with great potential for applications in low-power spintronic logic devices. In this work, the stability and magnetism of nonmetal (N, O, F, P) doped 1T-ZrS2 monolayers is systematically studied by using first principles calculations based on density functional theory. Pristine ZrS2 monolayer is a nonmagnetic semiconductor with an indirect band gap of 1.15 eV. Among the configurations of nonmetal-atom adsorption, substitutional doping, and vacancy defects, fluorine adsorption on the ZrS2 monolayer is regarded as an optimal doping strategy. At the concentration of 11.11% in F-adsorbed ZrS2, the spontaneous magnetization of F-adsorbed ZrS2 monolayer occurs at the ground state with the stable magnetic states; the magnetic moments are about 0.674 μB, which mainly originates from the hybridization between the p-orbitals of S atoms and F atoms (0.315 μB) and d-orbitals of Zr atoms (0.323 μB). Moreover, the F-adsorbed ZrS2 monolayer under 0–4% strain delivers consistently low spin polarization energy with stable p-d hybridization, offering their promising potential for their practical applications in low-power spintronic devices.