Article,
Electronic and structural properties of oxygen-doped BN nanotubes
IEEE TRANSACTIONS ON NANOTECHNOLOGY, 5 (5): 517-522 (2006)
DOI: 10.1109/TNANO.2006.880495
Abstract
The structural and electronic properties of oxygen substitutional doping
in a (10,0) BN nanotube were obtained using ab initio calculation based
on the density functional theory. For the oxygen replacing a boron atom
in the tube (O-B), the structure is locally deformed. In the case of
nitrogen substitution (O-N), however, the tube structure remains
practically the same with negligible deformation observed around the
oxygen atom. The electronic band structure for O-B nanotubes is modified
by the appearance of three strongly localized states, two of then as gap
states. In the case Of O-N nanotubes the Fermi level is shifted into the
conduction band inducing a metallic character to the doped tube. The
analysis of the formation energies shows that the O-N substitution is
more favorable, particularly in the case of a boron-rich environment.
