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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.


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Variation of the calculated atom charge of (8,0) and (5,5) BNNT. The solid and dashed lines show charge variation of boron and that of nitrogen, respectively.
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Figure 6: Variation of the calculated atom charge of (8,0) and (5,5) BNNT. The solid and dashed lines show charge variation of boron and that of nitrogen, respectively.

Mentions: Figure 6 shows the Mulliken charges at different strains for the B63 and N61 atoms of the (8,0) BNNT and for the B68 and N35 atoms of the (5,5) BNNT. These B and N atoms are located in the central sections of the BNNTs, as shown in Figure 1; it is clear that the charge variations of B and N atoms at different strains are very similar for (8,0) and (5,5). At strain 0, the charges of B and N atoms are about 0.465 and -0465 eV, respectively, which are in agreement with previous studies [38]. When the strain becomes larger, the B and N atoms appear more ionic.


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)

Variation of the calculated atom charge of (8,0) and (5,5) BNNT. The solid and dashed lines show charge variation of boron and that of nitrogen, respectively.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

Figure 6: Variation of the calculated atom charge of (8,0) and (5,5) BNNT. The solid and dashed lines show charge variation of boron and that of nitrogen, respectively.
Mentions: Figure 6 shows the Mulliken charges at different strains for the B63 and N61 atoms of the (8,0) BNNT and for the B68 and N35 atoms of the (5,5) BNNT. These B and N atoms are located in the central sections of the BNNTs, as shown in Figure 1; it is clear that the charge variations of B and N atoms at different strains are very similar for (8,0) and (5,5). At strain 0, the charges of B and N atoms are about 0.465 and -0465 eV, respectively, which are in agreement with previous studies [38]. When the strain becomes larger, the B and N atoms appear more ionic.

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