Modifying the Electronic and Magnetic Properties of ZrO 2 ${\rm ZrO}_{2}$ Monolayer Through Sp Doping: A First-Principles Study

Abstract

Designing 2D materials for multifunctional applications becomes increasingly important because of the development of diminutive devices. In this work, $sp$ doping with non-transition metals (M@${\mathrm{ZrO}}_2$ systems; M = Na, Mg, Al, and Si) and nonmetals (X@${\mathrm{ZrO}}_2$ systems; X = B, C, N, and F) is proposed to modify the electronic and magnetic properties of ${\mathrm{ZrO}}_2$ monolayer. Pristine monolayer is a 2D insulator with a large bandgap of 4.40(6.08) eV obtained from standard(hybrid)-based calculations. The monolayer is magnetized with total magnetic moments of 3.00, 2.00, and 1.00 ${\mu }_B$ upon doping with Na, Mg, and Al metals, respectively. In these cases, magnetic properties are produced mainly by O atoms around doping sites. Meanwhile, Si doping induces no magnetism in ${\mathrm{ZrO}}_2$ monolayer, preserving its nonmagnetic nature. However, the bandgap suffers from a large reduction of the order of 22.27%. The monolayer magnetization is also achieved by doping with B, C, N, and F atoms, where total magnetic moments of 3.00, 2.00, 1.00, and 0.97 ${\mu }_B$ are obtained, respectively. For $p$-type doping cases, nonmetal impurities produce mainly magnetic properties, meanwhile, Zr atoms generate mainly the magnetism of F-doped ${\mathrm{ZrO}}_2$ monolayer. Interestingly, feature-rich half-metallic nature (in Na@${\mathrm{ZrO}}_2$, Mg@${\mathrm{ZrO}}_2$, C@${\mathrm{ZrO}}_2$, and F@${\mathrm{ZrO}}_2$ systems) and magnetic semiconductor nature (in Al@${\mathrm{ZrO}}_2$, B@${\mathrm{ZrO}}_2$, and N@${\mathrm{ZrO}}_2$ systems) are also obtained. By analyzing Bader charge, the roles of charge loser and charge gainer are confirmed for non-transition metal and nonmetal impurities, respectively. The results may introduce new 2D materials suitable for spintronic applications.