Tuning the electronic and magnetic properties of carbon-doped ZnO nanosheets: First-principles prediction

Using the full-potential linearized augmented plane wave (FLAPW) method, we study the electronic and magnetic properties of C-doped graphene-like ZnO nanosheets (NSs). The results show that in a specimen with isolated C-doping, there is a spontaneous polarization with a magnetic moment 2.0μB/C. In two C-doped systems the antiferromagnetic (AFM) coupling is more favorable in energy and C ions tend to form a cluster, while the metastable states are ferromagnetic (FM) order with a magnetic moment about 4.0μB/2 C. More importantly, the long-range FM order appears due to a p-p coupling interaction and p-d exchange hybridization, and the p-p coupling is the dominant mechanism.