Theoretical and experimental investigation of point defects in cubic boron nitride

McDougall, Nicholas L.; Partridge, J. G.; Lau, D. W. M.; Reineck, Philipp; Gibson, Brant C.; Ohshima, Takeshi; McCulloch, D. G.

doi:10.1557/adv.2017.53

Cited by 3 publications

(2 citation statements)

References 25 publications

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“…Interpretation of XANES is nontrivial and often accurate peak assignments require theoretical modeling. We recently showed thatDFT can reproduce theXANES of crystalline cBN [39] and hBN [40], and identified substitutional O defects in electron irradiated cBN [41]. Calculations of XANES have successfully reproduced experimental defect signatures for Si incorporated in cBN [42], distinguished between tri-and quad-coordinated Si in graphene [43], identified the local environment of ion implanted B or N in graphene [44], and reproduced the spectra of various dangling bond arrangements on the edge of a graphene sheet [45,46].…”

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confidence: 85%

Influence of point defects on the near edge structure of hexagonal boron nitride

et al. 2017

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Hexagonal boron nitride (hBN) is a wide-band-gap semiconductor with applications including gate insulation layers in graphene transistors, far-ultraviolet light emitting devices and as hydrogen storage media. Due to its complex microstructure, defects in hBN are challenging to identify. Here, we combine x-ray absorption near edge structure (XANES) spectroscopy with ab initio theoretical modeling to identify energetically favorable defects. Following annealing of hBN samples in vacuum and oxygen, the B and N K edges exhibited angulardependent peak modifications consistent with in-plane defects. Theoretical calculations showed that the energetically favorable defects all produce signature features in XANES. Comparing these calculations with experiments, the principle defects were attributed to substitutional oxygen at the nitrogen site, substitutional carbon at the boron site, and hydrogen passivated boron vacancies. Hydrogen passivation of defects was found to significantly affect the formation energies, electronic states, and XANES. In the B K edge, multiple peaks above the major 1s to π * peak occur as a result of these defects and the hydrogen passivated boron vacancy produces the frequently observed doublet in the 1s to σ * transition. While the N K edge is less sensitive to defects, features attributable to substitutional C at the B site were observed. This defect was also calculated to have midgap states in its bandstructure that may be responsible for the 4.1-eV ultraviolet emission frequently observed from this material.

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Section: Introductionmentioning

confidence: 85%

Influence of point defects on the near edge structure of hexagonal boron nitride

et al. 2017

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“…Therefore, it is less possible that quantum confinement effect contributes to a peak labeled γ. Another is an attribution to oxygen impurities as confirmed in some BNs [34,41] and boron powder [42] that might result from surface oxidation. Given that UNCD/a-C:H films synthesized by CAPD generally possess less crystallinity compared with those by CVDs and most of them is composed of disordered amorphous structures and GBs, quantum size effects induced with UNCD grains would be limited.…”

Section: Resultsmentioning

confidence: 95%

Boron-doping effects on local structures of semiconducting ultrananocrystalline diamond/hydrogenated amorphous carbon composite thin films fabricated via coaxial arc plasma: an x-ray absorption spectroscopic study

Nishikawa¹

2021

Semicond. Sci. Technol.

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Ultrananocrystalline diamond / hydrogenated amorphous carbon composite thin films synthesized via coaxial arc plasma possess a marked structural feature; diamond grains embedded in an a-C and a a-C:H matrices that are the largest constituents of the films. Since the amorphous nature distinctly yields much larger light absorption coefficients as well as a generation source of photo-induced carriers with UV rays, these films can be potential candidates for deep-ultraviolet photodetector applications by proper engineering. P-type conductions of the films have been realized by doping boron in experimental conditions and their electrical characteristics were investigated recently. This work that utilized near-edge X-ray absorption fine structure spectroscopy reveals that bonding state σ* C-B of diamond surfaces are formed preferentially and can be an origin of an enhancement of electrical conductivities, by correlating the results with the above-mentioned investigation, and structural distortion would be caused at an early stage of the doping. Further doping into the films lessens the amount of unsaturated bonds such as π* C ≡ C and π* C = C , resulting in stabilization of the whole film structures. Our work suggests a fundamental case model of boron-doping effects on the films and a potential for an improvement of device capabilities consisting of the films as photovoltaics.

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Doping limitations of cubic boron nitride: Effects of unintentional defects on shallow doping

et al. 2022

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Theoretical and experimental investigation of point defects in cubic boron nitride

Cited by 3 publications

References 25 publications

Influence of point defects on the near edge structure of hexagonal boron nitride

Influence of point defects on the near edge structure of hexagonal boron nitride

Boron-doping effects on local structures of semiconducting ultrananocrystalline diamond/hydrogenated amorphous carbon composite thin films fabricated via coaxial arc plasma: an x-ray absorption spectroscopic study

Doping limitations of cubic boron nitride: Effects of unintentional defects on shallow doping

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