Journal
INTERNATIONAL JOURNAL OF MODERN PHYSICS C
Volume 26, Issue 11, Pages -Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0129183115501302
Keywords
ZnO Nanotube; density functional theory; first-principles calculations
Funding
- Islamic Azad University, Qom-Branch
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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.
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