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Tuning the Electronic Properties of Boron Nitride Nanotube by Mechanical Uni-axial Deformation: a DFT Study

Overview
Journal Nanoscale Res Lett
Publisher Springer
Specialty Biotechnology
Date 2011 Jun 30
PMID 21711682
Citations 5
Authors
Shin-Pon Ju
Yao-Chun Wang
Ting-Wei Lien
Affiliations
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Abstract

The effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation. The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different strains, indicating that the electronic properties of BNNTs not only depend on uni-axial strain, but on BNNT type. The variations in nanotube geometries, partial density of states of B and N atoms, B and N charges are also discussed for (8,0) and (5,5) BNNTs at different strains.

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