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The 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 structureand energy gap are consistent with the GW results. The B3LYP band gap is largerthan the LDA one by about 1.8 eV for both zigzag and armchair nanotubes withvarious radius. We give an alternative interpretation that the opticalabsorption lines at 4.45 eV might be due to the electron transition in smallzigzag BN nanotubes. The piezoelectric constant from the B3LYP method forzigzag BN nanotubes are substantially larger than those in the PVDF polymerfamily, suggesting BN nanotubes as candidates for various nanoelectromechanicalapplications.

Electronic and Piezoelectric Properties of BN Nanotubes from Hybrid Density Functional Method