Modulating electronic and magnetic properties of monolayer ZrSe2 by doping

Electronic and magnetic properties of doped ZrSe2 monolayer are systematically investigated by using the first-priciples calculation within the frame of density functional theory. Our results show that N-, P-monodoped and (N,P)-codoped ZrSe2 monolayers are nonmagnetic metals, while Mn-doped ones display obvious magnetism. The Mn-monodoped ZrSe2 monolayer is a magnetic semiconductor with the smaller direct band gap of 0.378 eV. However, (Mn,N)- and (Mn,P)-codoped systems not only host robust magnetic moments but also exhibit the characteristic of metallicity. In addition, the polarized charges mainly originate from the dopant Mn atoms while neighboring Se and N or P atoms make small contributions. And we also find that the coupling between the dopant Mn atoms and the neighboring Se atoms are antiferromagnetic. Importantly, the calculated formation energies indicate that non-metal atoms are easier to be incorporated ZrSe2 monolayer under the Zr-rich experimental condition, while the Mn-doped systems can be realized easily under the Se-rich experimental condition. These results have a certain significance for the development of spintronic devices based on ZrSe2.