Special electronic structures and quantum conduction of B/P co-doping carbon nanotubes under electric field using the first principle

Chen, Aqing; Shao, Qinghui; Li, Zhen

doi:10.1007/s11051-010-9986-2

Cited by 11 publications

(8 citation statements)

References 38 publications

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“…As shown in Figs. 6 and 7, our calculated results agree with previous studies that both (5,0) and (3,3) CNT are conductor [31], whereas both (5,0) and (3,3) BNNT are semiconductor [9]. However, for BC 2 N nanotubes, our results have some differences in comparison with the relative big ones in previous studies.…”

Section: Stabilitysupporting

confidence: 83%

“…7). However, previous studies have the opposite results that zigzag BC 2 N nanotubes ((8,0), (10,0), and (12,0)) with the configuration as tube ZZ-f always having a semiconductor character [23,24,37], and armchair BC 2 N nanotubes ((4,4), (5,5), (6,6), and (10,10)) with the configuration as tube AC-f would always be conductor [22-24, 37, 38]. It means that the electronic properties of ultra thin (4 Å diameter) (5,0) and (3,3) BC 2 N nanotubes are abnormal in comparison with the relative big ones.…”

Section: Stabilitymentioning

confidence: 85%

“…So using it to replace silicon can produce much smaller, faster, and more energy efficient transistors. Recently, scientists have made some significant achievements in the experiment about the practical application of carbon nanotubes [3][4][5][6]. It means the electronic components and electronic products which were prepared using carbon nanotubes will come true in the near future.…”

Section: Introductionmentioning

confidence: 99%

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The structure, stability, and electronic properties of ultra-thin BC2N nanotubes: a first-principles study

et al. 2014

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Rapid developments of the silicon electronics industry have close to the physical limits and nanotube materials are the ideal materials to replace silicon for the preparation of next generation electronic devices. Boron-carbon-nitrogen nanotubes (BCNNT) can be formed by joining carbon nanotube (CNT) and boron nitride nanotube (BNNT) segments, and BC2N nanotubes have been widely and deeply studied. Here, we employed first-principles calculations based on density function theory (DFT) to study the structure, stability, and electronic properties of ultra thin (4 Å diameter) BC2N nanotubes. Our results showed that the cross sections of BC2N nanotubes can transform from round to oval when CNT and BNNT segments are parallel to the tube axis. It results when the curvature of BNNT segments become larger than CNT segments. Further, we found the stability of BC2N nanotubes is sensitive to the number of B-N bonds, and the phase segregation of BNNT and CNT segments is energetically favored. We also obtained that all (3,3) BC2N nanotubes are semiconductor, whereas (5,0) BC2N nanotubes are conductor when CNT and BNNT segments are perpendicular to the tube axis; and semiconductor when CNT and BNNT segments are parallel to the tube axis. These electronic properties are abnormal when compared to the relative big ones.

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Section: Stabilitysupporting

confidence: 83%

Section: Stabilitymentioning

confidence: 85%

Section: Introductionmentioning

confidence: 99%

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The structure, stability, and electronic properties of ultra-thin BC2N nanotubes: a first-principles study

et al. 2014

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“…It is novel to note that the gap gets wider with the value of about 0.5 eV and the Fermi energy level shift from −4.37 eV to −5.07 eV after B atom is injected into the AGNRs replacing C atoms. The reasons for the wider gap are similar to our previous study on doped carbon nanotubes [27]. When B atom is injected into the C sheet, the symmetry of AGNRs is broken and π and π* bands become asymmetric, which leads to the widening of the energy gap.…”

Section: Geometric Structure and Electronic Structuresupporting

confidence: 83%

Electronic structure and optical property of boron doped semiconducting graphene nanoribbons

Chen

Shao

Wang

et al. 2011

Sci. China Phys. Mech. Astron.

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We present a system study on the electronic structure and optical property of boron doped semiconducting graphene nanoribbons using the density functional theory. Energy band structure, density of states, deformation density, Mulliken popular and optical spectra are considered to show the special electronic structure of boron doped semiconducting graphene nanoribbons. The C-B bond form is discussed in detail. From our analysis it is concluded that the Fermi energy of boron doped semiconducting graphene nanoribbons gets lower than that of intrinsic semiconducting graphene nanoribbons. Our results also show that the boron doped semiconducting graphene nanoribbons behave as p-type semiconducting and that the absorption coefficient of boron doped armchair graphene nanoribbons is generally enhanced between 2.0 eV and 3.3 eV. Therefore, our results have a great significance in developing nano-material for fabricating the nano-photovoltaic devices.

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“…In these samples, it was difficult to find numerous SWNTs; nevertheless, the addition of a nitrogen precursor could help to increase the amount of nanotubes and to avoid the formation of binary Fe–Si alloys . Regarding co-doping, only scarce literature has been published. ,− For example, heteroatomic phosphorus–nitrogen co-doped nanotubes have been studied theoretically and experimentally; here the inclusion of nitrogen atoms reduces the defect formation energy, thus stabilizing the phosphorus atom to fit in the tube lattice . However, further experimental and theoretical work on co-doping needs to be carried out.…”

Section: Introductionmentioning

confidence: 99%

Nitrogen–Silicon Heterodoping of Carbon Nanotubes

et al. 2013

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Si/O/N-doped single-walled carbon nanotubes (SWNTs) are synthesized using aerosol-assisted chemical vapor deposition (AACVD). The samples are characterized by Raman spectroscopy, high-resolution transmission electron microscopy (HRTEM), electron energy loss spectroscopy (EELS), energy-dispersive X-ray spectroscopy (EDS), Auger electron spectroscopy (AES), and X-ray photoelectron spectroscopy (XPS). HRTEM and Raman spectroscopy studies indicate that doping plays a crucial role in the generation of stable small diameter SWNTs. In order to elucidate the role of the heterodoping (Si/N, O/N, and Si/O) on the electronic properties and stability of SWNTs, density functional theory (DFT) computations on semiconductor (10,0), semimetallic (9,0), and metallic (5,5) SWNTs are performed. It is found that in the heterodoped SWNTs substitutional nitrogen makes the inclusion of Si and O atoms more energetically favorable within the carbon lattice. Heterodoping with Si/O/N may have an important impact in the chemistry of SWNTs as they could be used for anchoring polymer chains, clusters, molecules, etc., thus leading to advanced composites and sensors.

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Special electronic structures and quantum conduction of B/P co-doping carbon nanotubes under electric field using the first principle

Cited by 11 publications

References 38 publications

The structure, stability, and electronic properties of ultra-thin BC2N nanotubes: a first-principles study

The structure, stability, and electronic properties of ultra-thin BC2N nanotubes: a first-principles study

Electronic structure and optical property of boron doped semiconducting graphene nanoribbons

Nitrogen–Silicon Heterodoping of Carbon Nanotubes

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