Ferromagnetism and Electronic Structure in Nitrogen-Doped ZnO Nanowire: First-Principle Calculation

The nitrogen dopants can convert the nonmagnetic ZnO into a ferromagnet based on first-principle calculations. The formation of oxygen substituted with nitrogen on the surface is much easier than that inside nanowire. Calculation results indicate per N dopant can produce a total moment of 1.00 uBin the nitrogen-doped ZnO, the magnetic moments mainly come from the unpaired 2porbit split of N atom. Our theoretical study not only demonstrates the ZnO nanowire can be magnetic even without transition-metal doping, but also suggests that introducing N dopant is an effective way to fabricate low-dimensional magnetic ZnO nanostrucres.