Influence of substitutional doping on the electronic properties of carbon nanotubes with Stone Wales defects: density functional calculations |
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Authors: | Rami Omari Emad Almahmoud Khaled Al-Khaza’leh Abdelrahman Ghozlan Ahmad Al-Diabat |
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Affiliation: | 1. Department of Physics, Al al-Bayt University, Al-Mafraq, Jordan;2. Department of Physical Sciences, Jordan University of Science and Technology, Irbid, Jordan;3. Department of Basic Sciences, Al-Zaytoonah University of Jordan, Amman, Jordan |
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Abstract: | AbstractIn this work, we implemented density function theory to investigate the structural and the electronic properties of nitrogen doped single walled carbon nanotube under different orientations of Stone Wales defect. We have found that, the doped defected structures are more stable than the non-doped defected structures. Furthermore, doping defected carbon nanotubes with a nitrogen atom has significantly narrowed the band gap and slightly shifted the Fermi level toward the conduction band. Moreover, nitrogen substitution creates new band levels just above the Fermi level which exemplifies an n-type doping. However, the induced band gap is indirect band gap compared to direct band gap as in pristine carbon nanotubes. Furthermore, the electronic and structural properties of nitrogen doped carbon nanotube with Stone Wales defects is crucially affected by the dopant site as well as the orientations of Stone Wales defects. |
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Keywords: | Carbon nanotube electronic properties Stone Wales defects nitrogen doping Dmol3 density functional theory |
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