2D boron nitride incorporating homonuclear boron bonds: stabilized in neutral, anionic and cationic charge

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Abstract

In this work, by means of molecular simulation, we propose two new armchair boron nitride (BN) nanosheets with homonuclear boron bonds with chemical compositions: B ₃₀N ₂₄H ₁₈ and B ₃₃N ₂₁H ₁₈ under the scheme of the density functional theory at the level HSEh1PBE/6–311 + + g(d,p). The main characteristic that these nanosheets contain is that the homonuclear boron bonds are concentrated at the central zone and the periphery of the central hexagon (B ₃N ₃) of the nanosheets, forming pentagonal and triangular geometries. These structural arrangements generate high cohesion energy (for neutral charge − 10.94 and − 10.10 eV/atom, respectively) compared to the nanosheet with heteronuclear bonds (pristine). Also, as a result of quantum simulations, these nanosheets present an insulator (pristine BNNs)—semiconductor (B ₃₀N ₂₄H ₁₈ nanosheet)—conductor-like (B ₃₃N ₂₁H ₁₈ nanosheet) transition. In addition, it is revealed high polarity (in range of 0.30–4.55 D) and possible magnetic behavior for B ₃₃N ₂₄H ₁₈ composition (2.0 magneton bohr). The two nanosheets are stabilized with global neutral charge, anion (− 1|e|) and cation (+ 1|e|), which could be of great interest in the adsorption process and drug delivery.

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Two-dimensional atomic crystals

K. S. Novoselov, D Jiang, F Schedin … (2005)

We report free-standing atomic crystals that are strictly 2D and can be viewed as individual atomic planes pulled out of bulk crystals or as unrolled single-wall nanotubes. By using micromechanical cleavage, we have prepared and studied a variety of 2D crystals including single layers of boron nitride, graphite, several dichalcogenides, and complex oxides. These atomically thin sheets (essentially gigantic 2D molecules unprotected from the immediate environment) are stable under ambient conditions, exhibit high crystal quality, and are continuous on a macroscopic scale.

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Direct-bandgap properties and evidence for ultraviolet lasing of hexagonal boron nitride single crystal.

Kenji Watanabe, Takashi Taniguchi, Hisao Kanda (2004)

The demand for compact ultraviolet laser devices is increasing, as they are essential in applications such as optical storage, photocatalysis, sterilization, ophthalmic surgery and nanosurgery. Many researchers are devoting considerable effort to finding materials with larger bandgaps than that of GaN. Here we show that hexagonal boron nitride (hBN) is a promising material for such laser devices because it has a direct bandgap in the ultraviolet region. We obtained a pure hBN single crystal under high-pressure and high-temperature conditions, which shows a dominant luminescence peak and a series of s-like exciton absorption bands around 215 nm, proving it to be a direct-bandgap material. Evidence for room-temperature ultraviolet lasing at 215 nm by accelerated electron excitation is provided by the enhancement and narrowing of the longitudinal mode, threshold behaviour of the excitation current dependence of the emission intensity, and a far-field pattern of the transverse mode.