The structure and electronic property of BN nanotube

Jia, Jianfeng; Wu, Hai‐Shun; Jiao, Haijun

doi:10.1016/j.physb.2005.12.258

Cited by 57 publications

(17 citation statements)

References 37 publications

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“…Jalili and R. Vaziri effect and therefore, it is more important in the creation process of BNNTs with small diameter rather than large diameter. Comparison of Figures 7(f ) and 8(f ) shows that in BNNTs with small diameter, the band gap due to the hybridization between the * and * states is lower than those with a large diameter, which is originated from the larger curvature and is in good agreement with previous predictions [19]. We found that s electrons of N atom are mainly localized at À13 to À19 eV, especially for structures with large n, while B atom electrons are well delocalized.…”

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confidence: 89%

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Curvature effect on the electronic properties of BN nanoribbons

Jalili¹,

Vaziri²

2010

Molecular Physics

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Density functional theory calculations have been used to investigate the rolling process of armchair boron nitride nanoribbons (n-ABNNRs, n ¼ 6, 8, 10, 12, 14, 16) to form (n, 0) zigzag boron nitrogen nanotubes (ZBNNTs, n ¼ 3-8). Results showed that by rolling (increasing the curvature) energy gap decreases and the difference between the initial and final states increases dramatically with decreasing the ribbon width. It was found that ZBNNTs have direct band gaps and the gap increases by diameter, while ABNNRs have direct band gaps which oscillate with the ribbon width.

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confidence: 89%

“…The structure and electronic properties of BNNTs have been investigated theoretically [11][12][13][14][15][16][17][18][19]. Unzipping CNTs with controlled structure is a new method to fabricate GNRs which can be used for practical applications in electronics [20,21].…”

Section: Introductionmentioning

confidence: 99%

Curvature effect on the electronic properties of BN nanoribbons

Jalili¹,

Vaziri²

2010

Molecular Physics

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“…Therefore, BNNTs are normally insulating. However, flattening deformation [122] or decrease in tube diameter down to 0.4-1 nm or less, [171] or application of a transverse electric field (Stark effect) [30,50] may dramatically reduce the bandgap, as revealed by theoretical calculations. For example, using the local density approximation (LDA) for a single-layered (22,22) BNNT with an intrinsic bandgap of 4.5 eV, a transverse electric field of 0.1 V Å -1 was found to reduce the bandgap to 2.25 eV, whereas a field of 0.19 V Å -1 even eliminated the bandgap entirely.…”

Section: Electrical Propertiesmentioning

confidence: 99%

Boron Nitride Nanotubes

et al. 2007

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The current status of research on boron nitride nanotubes (BNNTs)—carbon nanotube structural analogues—is discussed. Latest achievements in BNNT synthesis, morphology, and atomic structure analysis as well as physical, chemical, and functional property evaluations are reviewed. Similarities and differences between structural parameters and properties of BNNTs in comparison with conventional carbon nanotubes are particularly highlighted. Recent breakthroughs in BNNT filling, doping and functionalization, morphology, and electronic structure engineering are examined. Finally, prospective BNNT applications for fabricating field‐effect transistors, gas accumulators, and reinforcing polymer films are presented.

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“…Finally, we studied the influence of O 2 molecule adsorptions on the electronic properties of BNNT. The calculated band-gap of the clean perfect (5,5) BNNT is about 5.42 eV 25 but the calculated band gap of the hydrogenated (5, 5) boron nitride nanotube (B 25 H 20 N 25 ) is 6.31 eV. The effects of oxygen molecule on adsorptions energies in BNNTs relate to their electronic structure.…”

Section: Electronic Propertiesmentioning

confidence: 94%

Adsorption Properties of Oxygen on H‐Capped (5, 5) Boron Nitride Nanotube (BNNT)‐ A Density Functional Theory

Baei

Kaveh

Torabi

et al. 2010

Journal of Chemistry

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The density functional theory (DFT) has been used to simultaneously investigate physic/chemi-sorption properties of oxygen on the (5, 5) boron nitride nanotube (BNNT). Geometry optimizations were carried out at B3LYP/6-31G*level of theory using gaussian 98 suites of program. physisorption of O2outside the BNNT with a vertical orientation to the tube axis above a boron atom is the most stable state of physisorption and its binding energy is -0.775 kcal/mol. In the chemisorption of O2molecule, the most stable state is above two adjacent B and N atoms of a hexagon with a B-N bond length of 2.503 Å and the binding energy of adsorbed oxygen atoms -14.389 kcal/mol. Based on these results, We also provide the effects of O2adsorption on the electronic properties of BNNTs.

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The structure and electronic property of BN nanotube

Cited by 57 publications

References 37 publications

Curvature effect on the electronic properties of BN nanoribbons

Curvature effect on the electronic properties of BN nanoribbons

Boron Nitride Nanotubes

Adsorption Properties of Oxygen on H‐Capped (5, 5) Boron Nitride Nanotube (BNNT)‐ A Density Functional Theory

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