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WIREs Comput Mol Sci
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Boron nitride materials: an overview from 0D to 3D (nano)structures

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Boron nitride (BN) materials present different crystalline phases including fullerene‐like (0D), nanotubes (1D, NTs), hexagonal (2D, h‐BN), and cubic (3D) structures. These materials show a rich variety of physical and chemical properties with multiple potential applications in industry, science, and technology, especially in the fields of nano‐electronics, optoelectronics, field emission, and lubrication in extreme conditions of temperature. BN compounds are chemically and thermally very stable and resistant to oxidation. The large electronic band gap confers to BN compounds complementary electronic properties to the C allotropes with similar structure. The combination of BN and C materials forming heterostructures has gained an increasing importance in the nano‐sciences. In particular, heterostructures combining graphene with mono‐ and multi‐layer h‐BN, or C‐ with BN‐nanotubes are the object of intensive study in nano‐sciences due to their unique electronic properties. Applications based on BN structures have created great expectations and offer enormous possibilities in the next generation of electronic devices. However, the massive production of high‐quality defect‐free BN materials is still an experimental challenge. WIREs Comput Mol Sci 2015, 5:299–309. doi: 10.1002/wcms.1219 This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Theoretical and Physical Chemistry > Spectroscopy
Atomic structure sketches of: (a) h‐BN, (b) c‐BN, (c) single‐walled BN‐NTs, and (d) fullerene‐like BN.
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(a) Sketches and HRTEM images showing the formation, by in situ electron irradiation, of single‐walled carbon nanotubes confined within boron nitride nanotubes. (b) Left: Electronic band structure of a double‐walled hybrid nanotube formed by a inner (7,7) C‐NT concentric to a (12,12) BN‐NT. (b) Right: Electronic band structure of a single‐walled (7,7) C‐NT (Adapted from Arenal and Lopez‐Bezanilla. Copyright 2014 by the American Chemical Society).
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First‐order Raman spectra of (a) cubic and (b) hexagonal BN recorded at 244 nm. The crystal structure of the two BN structures is shown in the inset. (c) Comparison of second‐order Raman spectrum of c‐BN excited with 229 nm (full line) with ab initio calculation (broken line) of the phonon density of states (Modified from Reich et al. Copyright 2007 by the American Physical Society).
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(a) Phonon dispersion relations of h‐BN along high‐symmetry lines. The open (red) circles display modes polarized in the hexagonal plane. The solid (blue) circles correspond to modes polarized along the c‐axis. The solid curves represent the calculated phonon dispersion. Infrared and Raman data at the center of the Brillouin zone (Γ‐point) are displayed by open (magenta) and solid (green) diamonds. (b) Calculated phonon dispersions of a monolayer of h‐BN deposited on three layers of Ni (solid lines) compared with the EELS data (red open circles). In the calculations also, the vibrational modes of the Ni substrate are included (Reprinted with permission from Serrano et al. Copyright 2007 by the American Physical Society.
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Excitonic wavefunction for the lowest bright exciton in the (8,0) BNNT (a–c) compared with that of its carbon analogue (d–f). The hole is fixed and located at zero (Reprinted with permission from Park et al. Copyright 2006 by the American Physical Society).
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Photo‐luminescence spectra for a deposit of BNNTs (gray) and of h‐BN crystallites (black). T = 5 K, excitation at 193 nm (Reprinted with permission From Jaffrennou et al. Copyright 2008 by the American Physical Society).
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Quasiparticle band structure for bulk h‐BN. The solid lines are the result of DFT‐LDA calculations. Open (violet) circles represent the GW calculations. The two band structures have been aligned at the valence bands maximum (T1 point near K along the Γ–K direction). The vertical arrows indicate optical transitions contributing to the main optical absorption spectrum features (Reprinted figure with permission from Arnaud et al. Copyright 2006 by the American Physical Society).
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Theoretical and Physical Chemistry > Spectroscopy
Structure and Mechanism > Computational Materials Science
Electronic Structure Theory > Ab Initio Electronic Structure Methods

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