Local environment of silicon in cubic boron nitride

Murata, Hidenobu; Taniguchi, Takashi; Hishita, Shunichi; Yamamoto, Tomoko; Oba, Fumiyasu; Tanaka, Isao

doi:10.1063/1.4849015

Cited by 13 publications

(9 citation statements)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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]. Recent work has also revealed signatures in experiment and in calculations resulting from B-terminated tetravacancies in monolayer hBN [47].…”

Section: Introductionmentioning

confidence: 89%

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

et al. 2017

View full text Add to dashboard Cite

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.

show abstract

Section: Introductionmentioning

confidence: 89%

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

et al. 2017

View full text Add to dashboard Cite

show abstract

“…[15,[42][43][44][45][46][47] Using DFT methods, Liu et al [47] revealed that the Si impurity prefers the B site, but as opposed to C, it severely deforms the h-BN structure preserving the sp 3 -like bonding.…”

Section: Introductionmentioning

confidence: 99%

“…On the other hand, Majety et al [45] reported a deep donor level of about 1.20 eV using the same technique and concluded that Si-doped h-BN is not suitable for room temperature device applications. Inspired by the experimental realization of Si-doped h-BN monolayers, [44,45] a systematic study of the physical properties of various possible Si atomic configurations will be interesting. Also, the knowledge of the dependence of physical properties for a Si-doped h-BN monolayer on the defect charge states is still scarce.…”

Section: Introductionmentioning

confidence: 99%

Defect charge states in Si doped hexagonal boron-nitride monolayer

Mapasha

Molepo

Andrew

et al. 2016

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

We perform ab-initio density functional theory calculations to investigate the energetics, electronic and magnetic properties of isolated stoichiometric and non-stoichiometric substitutional Si complexes in a hexagonal boron-nitride monolayer. The Si impurity atoms substituting the boron atom sites Si B giving non-stoichiometric complexes are found to be the most energetically favourable, and are half-metallic and order ferromagnetically in the neutral charge state. We find that the magnetic moments and magnetization energies increase monotonically when Si defects form a cluster. Partial density of states and standard Mulliken population analysis indicate that the half-metallic character and magnetic moments mainly arise from the Si 3p impurity states. The stoichiometric Si complexes are energetically unfavorable and non-magnetic.When charging the energetically favourable non-stoichiometric Si complexes, we find that the formation energies strongly depend on the impurity charge states and Fermi level position. We also find that the magnetic moments and orderings are tunable by charge state modulation q = -2, -1, 0, +1, +2. The induced half-metallic character is lost (retained) when charging isolated (clustered) Si defect(s). This underlines the potential of a Si doped hexagonal boron-nitride monolayer for novel spin-based applications.

show abstract

“…5 Further attempts on the effective doping of these lms towards p-and n-type conductivity have been made including ion implantation and in situ doping respectively. [14][15][16][17][18] However, doping of epitaxial c-BN lms has been rarely presented. 8 However, ion energies and radiation doses during the implantation process need to be precisely controlled because the defects are inevitably accompanied by radiation damage, which will probably lead to the eventual destruction of the c-BN cubic phase and to a transformation into a mechanically so hexagonal BN (h-BN) phase.…”

Section: Introductionmentioning

confidence: 99%

In situ Si doping of heteroepitaxially grown c-BN thin films at different temperatures

Yin

Ziemann

2015

RSC Adv.

View full text Add to dashboard Cite

Phase pure cubic boron nitride (c-BN) films have been epitaxially grown on (001) diamond substrates at 420 C, 600 C and 900 C. Si was added during film growth at these different deposition temperatures in order to achieve in situ n-type doping. The Si concentration increases as the growth temperature decreases. The effects of the different deposition temperatures and the silicon concentration on the transport properties of the c-BN epitaxial films have been systematically investigated. The results demonstrate that the film doped at 420 C has lower resistivity than the ones doped at elevated temperatures. The temperature dependence of the electron transport properties and their corresponding theoretical fittings reveal that the activation energy of Si doped films is about 0.3 eV and the increased Si concentration could improve the compensation from the deep-level acceptors.

show abstract

Local environment of silicon in cubic boron nitride

Cited by 13 publications

References 42 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

Defect charge states in Si doped hexagonal boron-nitride monolayer

In situ Si doping of heteroepitaxially grown c-BN thin films at different temperatures

Contact Info

Product

Resources

About