Electronic structure of multiwall boron nitride nanotubes

Fuentes, G. G.; Borowiak‐Palen, E.; Pichler, Thomas; Liu, Xianjie; Graff, Andreas; Behr, G.; Kaleńczuk, Ryszard J.; Knupfer, M.; Fink, J.

doi:10.1103/physrevb.67.035429

Cited by 114 publications

(97 citation statements)

References 39 publications

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“…This has been used numerous times in the past (see e.g. 12,13 ) and gives new important information on the properties of excitations at sub-unit-cell length scales 14 . When studying longitudinal excitations one often finds non-parabolic dispersions 15 and periodicity for low energy plasmons 16,17 .…”

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confidence: 99%

Anisotropic excitonic effects in the energy loss function of hexagonal boron nitride

et al. 2011

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We demonstrate that the valence energy-loss function of hexagonal boron nitride (hBN) displays a strong anisotropy in shape, excitation energy and dispersion for momentum transfer q parallel or perpendicular to the hBN layers. This is manifested by e.g. an energy shift of 0.7 eV that cannot be captured by single-particle approaches and is a demonstration of a strong anisotropy in the two-body electron-hole interaction. Furthermore, for in-plane directions of q we observe a splitting of the π-plasmon in the ΓM direction that is absent in the ΓK direction and this can be traced back to band-structure effects.

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confidence: 99%

Anisotropic excitonic effects in the energy loss function of hexagonal boron nitride

et al. 2011

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“…Second, it is well known that, in double-and multiwalled C-NTs and BNNTs, the separations between individual coaxial cylinders are rigidly fixed (so-called van der Waals gap). In multiwalled C-NTs and BN-NTs, the separation is about 0.3 nm [32][33][34][35], which is close to the interlayer spacing in graphite and hexagonal boron nitride. The atomic models of tubes were obtained using the well-known algorithm [1][2][3]: by "rolling" planar graphitic and hexagonal BN sheets into seamless cylinders.…”

Section: Models and Calculational Approachesmentioning

confidence: 83%

Calculation of the Electronic and Thermal Properties of C/BN Nanotubular Heterostructures

2005

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Modeling results are presented on the electronic, structural, and thermal properties of a (5,5)C@(17,0)BN-NT tubular heterostructure (a metal-like carbon nanotube inside a dielectric boron nitride nanotube) regarded as a prototype of nanocables. It is shown that the electronic properties of the nanocable remain unchanged up to about 3500 K. The properties of the nanocable are analyzed in comparison with those of a [C 60 ] ∞ @(17,0)BN-NT peapod, a potential precursor to C/BN nanocables.

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“…A follow-up computational study showed that to the contrary of CNTs, BNNTs should always be semiconducting and their band gaps should not depend on their chirality and diameter [153]. Soon after, the synthesis of BNNTs was demonstrated [154], and a series of measurements on single and multi-wall nanotubes confirmed the absence of correlations between chirality, diameter and band gaps [155][156][157]. The reported experimental (from multi-walls up to single walls nanotubes) band gap values from 4.5 to 5.8 eV are in good agreement with the computed GW value of 5.5 eV.…”

Section: Electronic Materialsmentioning

confidence: 99%

From the computer to the laboratory: materials discovery and design using first-principles calculations

2012

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The development of new technological materials has historically been a difficult and time-consuming task. The traditional role of computation in materials design has been to better understand existing materials. However, an emerging paradigm for accelerated materials discovery is to design new compounds in silico using firstprinciples calculations, and then perform experiments on the computationally designed candidates. In this paper, we provide a review of ab initio computational materials design, focusing on instances in which a computational approach has been successfully applied to propose new materials of technological interest in the laboratory. Our examples include applications in renewable energy, electronic, magnetic and multiferroic materials, and catalysis, demonstrating that computationally guided materials design is a broadly applicable technique. We then discuss some of the common features and limitations of successful theoretical predictions across fields, examining the different ways in which first-principles calculations can guide the final experimental result. Finally, we present a future outlook in which we expect that new models of computational search, such as high-throughput studies, will play a greater role in guiding materials advancements.

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Electronic structure of multiwall boron nitride nanotubes

Cited by 114 publications

References 39 publications

Anisotropic excitonic effects in the energy loss function of hexagonal boron nitride

Anisotropic excitonic effects in the energy loss function of hexagonal boron nitride

Calculation of the Electronic and Thermal Properties of C/BN Nanotubular Heterostructures

From the computer to the laboratory: materials discovery and design using first-principles calculations

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