Variation of the electronic properties of zigzag boron nitride nanotubes by Al-doping: a DFT study |
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| Authors: | Zahra Tavangar Masood Hamadanian Hadi Basharnavaz |
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| Institution: | 1. Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran;2. Department of Nanocomputing, Institute of Nano Science and Nano Technology, University of Kashan, Kashan, Iranz.tavangar@kashanu.ac.ir;4. Department of Nanocomputing, Institute of Nano Science and Nano Technology, University of Kashan, Kashan, Iran |
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| Abstract: | Boron nitride nanotubes (BNNTs) are semiconductors with a wide band gap. In comparison with carbon nanotubes (CNTs), BNNTs have higher chemical stability, excellent mechanical properties and higher thermal conductivity. In this paper, we study the effect of diameters and substituting B and N atoms of various zigzag BNNTs with Al, on structural and electronic properties of BNNTs in solid state using the density functional theory method. The results of calculations of density of states and band structure (band) showed that the band gap between the valence and conduction level increases as a result of the enhancement of tube diameter of BNNTs. Finally, the results showed that the electronic properties of the pristine BNNTs can be improved by doping Al atom in the zigzag configuration of tubes. |
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| Keywords: | Boron nitride nanotubes (BNNTs) semiconductors electronic properties DFT substituting |
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