Hydrogenated boron nitride monolayer functionalization: A density functional theory study

Ponce‐Pérez, R.; Cocoletzi, Gregorio H.

doi:10.1016/j.comptc.2017.04.008

Cited by 6 publications

(3 citation statements)

References 55 publications

(57 reference statements)

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“…10 nm). Because the surface component of this (B–H bond of around 1.2 Å , ) is so small in comparison to the probing depth, no change may be measured. Additionally, because only select areas of the surface are semihydrogenated, this further reduces the possibility of measuring.…”

Section: Discussionmentioning

confidence: 99%

Dielectric Spectroscopy of Hydrogen-Treated Hexagonal Boron Nitride Ceramics

Cuenca

Mandal

Morgan³

et al. 2020

ACS Appl. Electron. Mater.

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In this work the broadband complex permittivity of hexagonal boron nitride (h-BN) and its integration with diamond through chemical vapour deposition (CVD) has been measured. This has been achieved using a multitude of dielectric spectroscopic techniques including the parallel plate, broadband coaxial probe and the microwave cavity perturbation methods to evaluate values from 10 3 to 10 10 Hz. For intrinsic h-BN, a frequency independent dielectric constant of approximately 4.2 ±0.2 across the band and an immeasurably low dielectric loss was obtained. After CVD diamond growth of a few microns on half a millimetre thick BN substrate, the dielectric constant increases dramatically to 46 ± 4, as does the free charge conductivity in the low kilohertz frequency range. With increasing frequency, this amplified dielectric constant relaxes to approximately 8 at 10 10 Hz. The dielectric relaxation occurs at∼ 10 9 Hz, with the mechanism being most likely due to electrically conducting impurities (sp 2 carbon and substitutional boron into the diamond) at the interface between the CVD diamond layer and the h-BN. This result demonstrates that the electrical properties of h-BN can be drastically altered by growing thin layers of CVD diamond on the h-BN surface.

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Section: Discussionmentioning

confidence: 99%

Dielectric Spectroscopy of Hydrogen-Treated Hexagonal Boron Nitride Ceramics

Cuenca

Mandal

Morgan³

et al. 2020

ACS Appl. Electron. Mater.

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“…In the past years, many research studies have been focused on the interactions and adsorption mechanisms of BN nanostructures with other molecules due to BNs have great potential for usage in nanoscience, nanotechnology, and other applications. For example, Ponce-Pérez and Cocoletzi, in 2017 presented the hydrogenated BN nanosheets with trichloroethylene (TCE) molecules using the DFT technique [8]. There are two possible adsorption sites, such as on the top of the B atom and the top of the N atom in the report.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Investigation on the Structural and Electronic Properties of Pristine, Vacancy, and Group IV Doped Zigzag Boron Nitride Nanotubes

Toh

Naqvi²,

Wang³

2023

Mal. J. Fund. Appl. Sci.

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In this work, density functional theory (DFT) calculations were conducted to study the structural and electronic properties of pure, vacancy, and group IV [i.e. carbon (C), silicon (Si), and germanium (Ge) atoms] doped boron nitride nanotubes (BNNTs). The DFT computational results obtained agree well with the literature results. The calculated B−N bond distances obtained in this study are about 1.44 Å – 1.47 Å. Among seven BNNTs, the optimized B35GeN36H12 holds the lowest local energy minimum value in this study Moreover, the structure of B35CN36H12 possesses the smallest HOMO−LUMO energy (2.17 eV) among nine BNNT models considered. The boron (B) atoms hold the positive charges, and the negative charges fall on the nitrogen (N) atoms in this work. Similar results are reported to the molecular electrostatic potentials (MEPs) of studied BNNTs. The distributions of positive and negative electrostatic potentials fall on the regions of N− and B−tips of BNNT frameworks, respectively in this report. The DFT calculations reported that the spin densities were mainly concentrated in the regions around group IV elements, such as C, Si, and Ge atoms. Therefore, we believe that these computed results will provide useful information on the adsorption of hydrogen molecules on the BNNT frameworks in the future.

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“…Thus controlling the hydrogenation of h-BN nanoribbons (nanotubes) can precisely modulate the electronic and magnetic properties of them [30,[36][37][38][39]. In addition to hydrogenation, it is also possible to chemically modify monolayer h-BN by other functional groups, like F, OH, CH 3 , CN, NH 2 and so on [40][41][42][43][44]. However, until now, very high H coverage on h-BN without generating defects is still not very easy to achieve experimentally.…”

Section: Introductionmentioning

confidence: 99%

Contrasting properties of hydrogenated and protonated single-layer h-BN from first-principles

Zou

Tang

Chen

et al. 2018

J. Phys.: Condens. Matter

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Hydrogenation is an efficient approach to tune the electronic, magnetic and chemical properties of single-layer hexagon boron nitride (h-BN). The relative stabilities and electronic properties of hydrogenated and protonated h-BN sheets are studied by means of density functional theory calculations. H and [Formula: see text] show very contrasting behaviors in chemisorption and clustering on h-BN, in which a single H atom prefers to adsorb on the top site of the boron (B) atom, and more H atoms tend to cluster on both sides of the h-BN layers in an alternating manner; while single [Formula: see text] prefers to stay on the nitrogen (N) atom, and protons are more likely to separate from each other on h-BN. The collective [Formula: see text] bonding feature of H-decorated h-BN lattice plays a key role in stabilizing the H clusters on the h-BN sheet. The non-magnetic H clusters with an even number of H atoms ([Formula: see text]) are energetically favored, compared with those with odd [Formula: see text]. Both the binding energy and band gap width vary in an oscillatory way as a function of [Formula: see text].

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Hydrogenated boron nitride monolayer functionalization: A density functional theory study

Cited by 6 publications

References 55 publications

Dielectric Spectroscopy of Hydrogen-Treated Hexagonal Boron Nitride Ceramics

Dielectric Spectroscopy of Hydrogen-Treated Hexagonal Boron Nitride Ceramics

Density Functional Theory Investigation on the Structural and Electronic Properties of Pristine, Vacancy, and Group IV Doped Zigzag Boron Nitride Nanotubes

Contrasting properties of hydrogenated and protonated single-layer h-BN from first-principles

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