“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 11753 |
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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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