Bandgap Tuning of a (6,6) Boron Nitride Nanotube by Analyte Physisorption and Application of a Transverse Electric Field: A DFT Study

We report on the feasibility of modulating the electronic bandgap of boron nitride nanotubes (BNNTs) by sidewall physisorption and application of a transverse electric field. In this paper, we extended our analysis to analytes with varying degrees of NO 2 substitution, in comparison to 2,4,6-trinitr...

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Bibliographic Details
Published in:IEEE transactions on nanotechnology 2011-09, Vol.10 (5), p.1089-1092
Main Authors: Akdim, B., Pachter, R.
Format: Article
Language:English
Subjects:
Adsorbents
Applied sciences
Bandgap
Boron
Boron nitride
Cross-disciplinary physics: materials science
rheology
density functional theory
Electric fields
Electron tubes
Electronics
Exact sciences and technology
General equipment and techniques
Government
Instruments, apparatus, components and techniques common to several branches of physics and astronomy
Materials
Materials science
Mathematical analysis
molecular adsorption
Molecular electronics, nanoelectronics
Nanocomposites
Nanomaterials
Nanoscale materials and structures: fabrication and characterization
Nanostructure
Nanotubes
Niobium
Photonic band gap
Physics
Semiconductor electronics. Microelectronics. Optoelectronics. Solid state devices
sensors
Sensors (chemical, optical, electrical, movement, gas, etc.)
remote sensing
single-wall boron nitride nanotube
Tuning
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Summary:We report on the feasibility of modulating the electronic bandgap of boron nitride nanotubes (BNNTs) by sidewall physisorption and application of a transverse electric field. In this paper, we extended our analysis to analytes with varying degrees of NO 2 substitution, in comparison to 2,4,6-trinitroluene (2,4,6-TNT), on which we previously reported. Our first-principles calculations suggest that the bandgap of BNNT can be modified by weak adsorption due to the presence of impurity states inside the gap of the host system. The application of a transverse electric field on the adsorbed systems is found to further modify the bandgap, by shifting the unoccupied states of the adsorbents toward the filled states of the host system. Effects of the NO 2 groups on the binding energies of the analytes at the surface of BNNT and on bandgap modification are outlined in this paper.
ISSN:1536-125X
1941-0085
DOI:10.1109/TNANO.2011.2107917