Journal
NANOSCALE RESEARCH LETTERS
Volume 6, Issue -, Pages -Publisher
SPRINGER
DOI: 10.1186/1556-276X-6-160
Keywords
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Funding
- National Science Council of Taiwan [NSC98-2221-E-110-022-MY3]
- National Center for High-performance Computing, Taiwan
- National Center for Theoretical Sciences, Taiwan
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The effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation. The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different strains, indicating that the electronic properties of BNNTs not only depend on uni-axial strain, but on BNNT type. The variations in nanotube geometries, partial density of states of B and N atoms, B and N charges are also discussed for (8,0) and (5,5) BNNTs at different strains.
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