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Title: Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes: A comparative study

Abstract

Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes (CNTs and BNNTs) is systematically studied using first principle calculations based on density functional theory. Energy band structures and density of states of optimized zigzag (5, 0), armchair (3, 3), and chiral (4, 2) structures of CNT and BNNT are calculated. Oxygen doping in zigzag CNT exhibits a reduction in metallicity with opening of band gap in near-infrared region while metallicity is enhanced in armchair and chiral CNTs. Unlike oxygen-doped CNTs, energy bands are drastically modulated in oxygen-doped zigzag and armchair BNNTs, showing the nanotubes to have metallic behaviour. Furthermore, oxygen impurity in chiral BNNT induces narrowing of band gap, indicating a gradual modification of electronic band structure. This study underscores the understanding of different electronic properties induced in CNTs and BNNTs under oxygen doping, and has potential in fabrication of various nanoelectronic devices.

Authors:
 [1]
  1. Department of Physics, National Institute of TechnologyKurukshetra 136119 (Haryana) (India)
Publication Date:
OSTI Identifier:
22492192
Resource Type:
Journal Article
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 5; Journal Issue: 11; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 2158-3226
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 77 NANOSCIENCE AND NANOTECHNOLOGY; BORON NITRIDES; CARBON NANOTUBES; CHIRALITY; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; DOPED MATERIALS; ELECTRONIC STRUCTURE; FABRICATION; METALLICITY; MODIFICATIONS; OXYGEN; POTENTIALS

Citation Formats

Singh, Ram Sevak, E-mail: singh915@gmail.com. Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes: A comparative study. United States: N. p., 2015. Web. doi:10.1063/1.4936765.
Singh, Ram Sevak, E-mail: singh915@gmail.com. Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes: A comparative study. United States. doi:10.1063/1.4936765.
Singh, Ram Sevak, E-mail: singh915@gmail.com. Sun . "Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes: A comparative study". United States. doi:10.1063/1.4936765.
@article{osti_22492192,
title = {Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes: A comparative study},
author = {Singh, Ram Sevak, E-mail: singh915@gmail.com},
abstractNote = {Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes (CNTs and BNNTs) is systematically studied using first principle calculations based on density functional theory. Energy band structures and density of states of optimized zigzag (5, 0), armchair (3, 3), and chiral (4, 2) structures of CNT and BNNT are calculated. Oxygen doping in zigzag CNT exhibits a reduction in metallicity with opening of band gap in near-infrared region while metallicity is enhanced in armchair and chiral CNTs. Unlike oxygen-doped CNTs, energy bands are drastically modulated in oxygen-doped zigzag and armchair BNNTs, showing the nanotubes to have metallic behaviour. Furthermore, oxygen impurity in chiral BNNT induces narrowing of band gap, indicating a gradual modification of electronic band structure. This study underscores the understanding of different electronic properties induced in CNTs and BNNTs under oxygen doping, and has potential in fabrication of various nanoelectronic devices.},
doi = {10.1063/1.4936765},
journal = {AIP Advances},
issn = {2158-3226},
number = 11,
volume = 5,
place = {United States},
year = {2015},
month = {11}
}