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

Amirhosein Esmailian (), Masoud Shahrokhi and Faramarz Kanjouri ()
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Amirhosein Esmailian: Department of Physics, Qom Branch, Islamic Azad University Qom, Iran
Masoud Shahrokhi: Young Researchers and Elite Club, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran
Faramarz Kanjouri: Faculty of Physics, Kharazmi University, Tehran 31979–37551, Iran

International Journal of Modern Physics C (IJMPC), 2015, vol. 26, issue 11, 1-10

Abstract: We have studied the electronic structure and magnetic properties of Nitrogen and Carbon codopedZnO(5,0) single-walled zigzag nanotube using first-principle calculations based on the density functional theory. We performed our calculations forN- andC- codopingZnOnanotube in two different configurations. For the first configuration in which the two impurity atoms (NorC) are on first nearest-neighbor sites in the plane of codoping, our calculation predicts that theN- andC-codopedZnOnanotubes 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 theN- andC-codopedZnOnanotubes.

Keywords: ZnONanotube; density functional theory; first-principles calculations (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1142/S0129183115501302

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