Electronic and piezoelectric properties of BN nanotubes from hybrid density functional method

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dc.creatorXiang, H. J.
dc.creatorChen, Z. Y.
dc.creatorYang, Jinlong
dc.date2005-10-16
dc.date.accessioned2026-07-07T06:44:25Z
dc.date.available2026-07-07T06:44:25Z
dc.descriptionThe electronic and piezoelectric properties of the boron nitride (BN) nanotubes are investigated with the hybrid density functional (B3LYP) method. We first study bulk h-BN and BN sheet and find that the B3LYP band structure and energy gap are consistent with the GW results. The B3LYP band gap is larger than the LDA one by about 1.8 eV for both zigzag and armchair nanotubes with various radius. We give an alternative interpretation that the optical absorption lines at 4.45 eV might be due to the electron transition in small zigzag BN nanotubes. The piezoelectric constant from the B3LYP method for zigzag BN nanotubes are substantially larger than those in the PVDF polymer family, suggesting BN nanotubes as candidates for various nanoelectromechanical applications.
dc.identifierhttps://arxiv.org/abs/cond-mat/0510412
dc.identifierhttp://arxiv.org/abs/cond-mat/0510412
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/102772
dc.subjectMaterials Science
dc.titleElectronic and piezoelectric properties of BN nanotubes from hybrid density functional method
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