First principle study of Li adsorption on Single-Wall Boron Nitride Nanotube with Stone-Wales Defect

The discovery of carbon nanotubes (CNTs) by Iijima in 1991 set off a tremendous explosion in the interest in these quasi onedimension materials, which have unusual electric, mechanical, and other promising properties. Recently, boron nitride nanotubes (BNNTs), in which Boron nitride (BN) unit is isoelectronic to C2 unit in CNTs, have attracted increasing attention. BN in hexagonal form is a layered material with a structure of graphite-type, in which planar networks of BN-hexagons are stacked regularly. Recently, BN has been proposed to form nanotubes. BNNTs, contrary to CNTs, are constant bandgap materials, which provide interesting possibilities for potential device applications. BNNTs have a uniform electronic bandgap independent of the diameter and chirality of the tube and thus, in contrast to multi-wall carbon tubes, multi-wall BNNTs are electronically uniform. BNNTs are stable wide-band gap semiconductors, independent of tube diameter andchirality, whereas the electrical performance of CNTs is a complex function of many structural parameters, which are difficult to control.In the present study, the structural and electronic properties of single-wall BNNTs in zigzag model have been investigated by performing density of state (DOS) analysis.