Effects of the V and P doping on the electronic and magnetic properties of the monolayer ZrS2

Abstract In this work, we investigate the effects of the V/P monodoping and (V, P)-codoping on the electronic and magnetic properties of the monolayer ZrS2 by using first-principles calculations based on density functional theory. The results show that the pure monolayer ZrS2 is a nonmagnetic semiconductor with an indirect band gap 1.189 (eV). When a single Zr atom is replaced by a V atom (D1V), a single S atom is replaced by a P atom (D1P), a Zr atom is replaced by a V atom as well as the first, second and third nearest neighbor two S atoms around the substituted V atom are substituted by two P atoms (1D1V+2P, 2D1V+2P and 3D1V+2P), the monolayer ZrS2 changes to the magnetic semiconductors with the magnetic moments 0.907, 0.928, 0.476, 0.446 and 0.454 (μB), respectively. When the third nearest neighbor two S atoms around a Zr atom are substituted by two P atoms (3D2P), the monolayer ZrS2 changes to the magnetic metal with moment 0.092 (μB). These magnetisms are mainly contributed by the dopant and/or its nearest neighbor host atoms. While the nonmagnetic semiconductor characters of the monolayer ZrS2 are maintained by substituting a Zr atom and an S atom simultaneously with a V atom and a P atom (D1V+1P), the first and second nearest neighbor two S atoms around a Zr atom with two P atoms (1D2P and 2D2P).