Structural, electronic and magnetic properties of (N, C)-codoped ZnO nanotube: First principles study

Abstract

We have studied the electronic structure and magnetic properties of Nitrogen and Carbon codoped ZnO (5,0) single-walled zigzag nanotube using first-principle calculations based on the density functional theory. We performed our calculations for N - and C - codoping ZnO nanotube in two different configurations. For the first configuration in which the two impurity atoms ( N or C ) are on first nearest-neighbor sites in the plane of codoping, our calculation predicts that the N - and C -codoped ZnO nanotubes are antiferromagnetic material with no net magnetization. On the other hand, it is found that for the configuration in which the two impurity atoms are next nearest-neighbors, a spin polarization results in a magnetic moment in the N - and C -codoped ZnO nanotubes.