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.
Highlights
In nanoscale materials, especially for nanotubes, numerous special properties depend on their ultra-small sizes
The results of other armchair and zigzag boron nitride nanotubes (BNNT) are not shown in this study, the results are very similar for BNNTs of the same type
As we focus on the electronic properties of the intact BNNTs at different strains without bond breakage, the maximal strains shown in Figure 2 before significant necking and some bond breakage are 21.5 and 27% for (8,0) and (5,5) BNNTs, respectively; the corresponding maximal stresses are about 0.526 and 0.511 TPa
Summary
Especially for nanotubes, numerous special properties depend on their ultra-small sizes. Electronic properties of CNT are distinctly different from those of BNNTs because of the large ionicity of B-N bonds [2]. Simulation model In this study, DFT methods are adopted to study the relationship between strain and electronic properties of single-wall armchair and zigzag BNNT. This method has been widely used in theoretical calculations of nanotube systems, including structural and electronic properties. The simulation result is close to other studies and means that our results are accurate
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