Curvature effect on the electronic properties of BN nanoribbons |
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| Authors: | Seifollah Jalili Raheleh Vaziri |
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| Affiliation: | 1. Department of Chemistry , K.N. Toosi University of Technology , P.O. Box 15875-4416, Tehran, Iran;2. Computational Physical Sciences Research Laboratory, Department of Nano-Science , Institute for Studies in Theoretical Physics and Mathematics (IPM) , P.O. Box 19395-5531, Tehran, Iran sjalili@kntu.ac.ir;4. Department of Chemistry , K.N. Toosi University of Technology , P.O. Box 15875-4416, Tehran, Iran |
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| Abstract: | Density functional theory calculations have been used to investigate the rolling process of armchair boron nitride nanoribbons (n-ABNNRs, n?=?6,?8,?10,?12,?14,?16) to form (n,?0) zigzag boron nitrogen nanotubes (ZBNNTs, n?=?3–8). Results showed that by rolling (increasing the curvature) energy gap decreases and the difference between the initial and final states increases dramatically with decreasing the ribbon width. It was found that ZBNNTs have direct band gaps and the gap increases by diameter, while ABNNRs have direct band gaps which oscillate with the ribbon width. |
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| Keywords: | first-principles methods electronic properties curvature effect boron nitride nanoribbon boron nitride nanotube |
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