Limits...
Tuning the electronic properties of boron nitride nanotube by mechanical uni-axial deformation: a DFT study.

Ju SP, Wang YC, Lien TW - Nanoscale Res Lett (2011)

Bottom Line: 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.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun Yat-sen University, Kaohsiung, 804, Taiwan. jushin-pon@mail.nsysu.edu.tw.

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.

No MeSH data available.


Related in: MedlinePlus

Stress-strain profiles for (a) (8,0) Zigzag BNNT and (b) (5,5) Armchair BNNT. The red line shows HOMO-LUMO gap variation at different strains.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC3211212&req=5

Figure 2: Stress-strain profiles for (a) (8,0) Zigzag BNNT and (b) (5,5) Armchair BNNT. The red line shows HOMO-LUMO gap variation at different strains.

Mentions: In order to investigate material properties for armchair and zigzag BNNTs at different strains, (8,0) and (5,5) BNNTs of close radii are used. Although the results of other armchair and zigzag BNNTs are not shown in this study, the results are very similar for BNNTs of the same type. Figure 2 shows the profiles of axial stress and HOMO-LUMO (highest occupied molecular orbital and lowest unoccupied molecular orbital) gap at different strains for (8,0) armchair and (5,5) BNNTs. The stress on the m plane of the nanotube in the n-direction is calculated by [32].


Tuning the electronic properties of boron nitride nanotube by mechanical uni-axial deformation: a DFT study.

Ju SP, Wang YC, Lien TW - Nanoscale Res Lett (2011)

Stress-strain profiles for (a) (8,0) Zigzag BNNT and (b) (5,5) Armchair BNNT. The red line shows HOMO-LUMO gap variation at different strains.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3211212&req=5

Figure 2: Stress-strain profiles for (a) (8,0) Zigzag BNNT and (b) (5,5) Armchair BNNT. The red line shows HOMO-LUMO gap variation at different strains.
Mentions: In order to investigate material properties for armchair and zigzag BNNTs at different strains, (8,0) and (5,5) BNNTs of close radii are used. Although the results of other armchair and zigzag BNNTs are not shown in this study, the results are very similar for BNNTs of the same type. Figure 2 shows the profiles of axial stress and HOMO-LUMO (highest occupied molecular orbital and lowest unoccupied molecular orbital) gap at different strains for (8,0) armchair and (5,5) BNNTs. The stress on the m plane of the nanotube in the n-direction is calculated by [32].

Bottom Line: 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.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun Yat-sen University, Kaohsiung, 804, Taiwan. jushin-pon@mail.nsysu.edu.tw.

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.

No MeSH data available.


Related in: MedlinePlus