Computational Research of Electronic and Magnetic Properties of Nonmetal Doping of Graphene-Like ZnO Monolayer
In this paper, the geometrical, electronic, and magnetic properties of nonmetal (B, C, N, F, Si, P, or S) atom doping of g-ZnO monolayer supercell have been comprehensively calculated using the first-principle method. The structural optimization implies that nonmetal atom doping of g-ZnO monolayer leads to the structural distortion around the doping atoms compared with pure g-ZnO sheet. We find that g-ZnO monolayer with one O atom per supercell substituted by one B or C atom is ferromagnetic half metal, and that substituted by one N, Si, or P atom exhibits a ferromagnetic semiconductor feature, while that substituted by one F or S atom appears to be nonmagnetic semiconductor. The total magnetic moments mainly originates from the spin polarization of the doping atom (B, C, N, Si, and P), and the rest comes from the nearest Zn and O atoms.
KeywordsG-ZnO monolayer Electronic structure Magnetic properties First-principles method
The authors acknowledge computational supports from the National Natural Science Foundation of China (grant nos. 21606177 and 11547118) and the Natural Science Foundation of Shaanxi Province of China (grant nos. 2016JQ1027)