First principle study on the transition of electronic, mechanic and piezoelectric property of hexagonal Boron Nitride nanotube

Abstract

One-dimensional nanostructures such as nanowires and nanotubes are stimulating tremendous interest due to their structural, electronic and magnetic properties. In this study, the first principle calculation was performed to investigate on the size effect on the electronic, mechanic and piezoelectric properties of hexagonal-BN nanotube (BNNT). It demonstrates that the nanotube diameter can modulate the direct bandgap significantly of the zigzag-BNNT, increasing from 3.96eV to 4.44eV with the larger diameter from 10 to 16 unit cells in circular direction. Both armchair and zigzag BNNT exhibit large elastic modulus, implying promising applications in nanoscale surface engineering, tribology and nanomanufacturing/nanofabrication. Outstanding piezoelectricity is also observed with large piezoelectric coefficient of 0.084C/m2 for 10-zigazag-BNNT and 0.13 C/m2 for 16-zigzag-BNNT, exhibiting excellent potential in producing mechao-electric power generators.