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.
%0 Journal Article
%1 WOS:000240674600015
%A de Andrade Silva, Leandro
%A Guerini, Silvete Coradi
%A Lemos, Volfa
%A Filho, Josu Mendes
%C 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA
%D 2006
%I IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
%J IEEE TRANSACTIONS ON NANOTECHNOLOGY
%K BN calculation; electronic initio nanotube; properties; properties} structural {ab
%N 5
%P 517-522
%R 10.1109/TNANO.2006.880495
%T Electronic and structural properties of oxygen-doped BN nanotubes
%V 5
%X 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.
@article{WOS:000240674600015,
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.},
added-at = {2022-05-23T20:00:14.000+0200},
address = {445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA},
author = {de Andrade Silva, Leandro and Guerini, Silvete Coradi and Lemos, Volfa and Filho, Josu Mendes},
biburl = {https://www.bibsonomy.org/bibtex/2b1eacdc37029fbb3cf32bf932b83c7b2/ppgfis_ufc_br},
doi = {10.1109/TNANO.2006.880495},
interhash = {e5acd9fe119af5e26c7829e95ab31233},
intrahash = {b1eacdc37029fbb3cf32bf932b83c7b2},
issn = {1536-125X},
journal = {IEEE TRANSACTIONS ON NANOTECHNOLOGY},
keywords = {BN calculation; electronic initio nanotube; properties; properties} structural {ab},
number = 5,
pages = {517-522},
publisher = {IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC},
pubstate = {published},
timestamp = {2022-05-23T20:00:14.000+0200},
title = {Electronic and structural properties of oxygen-doped BN nanotubes},
tppubtype = {article},
volume = 5,
year = 2006
}