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Theoretical investigations of a new two-dimensional semiconducting boron-carbon-nitrogen structure.

ABSTRACT: A new two-dimensional boron-carbon-nitrogen (BCN) structure is predicted and is theoretically investigated based on density functional theory. The BCN structure belongs to the space group C222, and is composed of twelve B, twelve C and twelve N atoms per orthorhombic cell (named oC-B₁₂C₁₂N₁₂). It consists of small hollow spheres with two hexagons per sphere. The dynamical, thermal and mechanical stabilities of oC-B₁₂C₁₂N₁₂ are respectively evaluated by phonon spectroscopy, ab initio molecular dynamics calculations and elastic constant measurements. The simulated in-plane stiffness and Poisson ratio display anisotropic features. The band structure shows that oC-B₁₂C₁₂N₁₂ is a direct semiconductor with a gap of 2.72 eV (GW). oC-B₁₂C₁₂N₁₂ has an absorption range from the visible light spectrum to the ultraviolet. Therefore, due to its small direct band gap and optical absorption, oC-B₁₂C₁₂N₁₂ may be a good candidate for electronic and optical applications.

SUBMITTER: Lu Y

PROVIDER: S-EPMC9048386 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature

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Theoretical investigations of a new two-dimensional semiconducting boron-carbon-nitrogen structure.

Lu Yihua Y Zhu Xi X Wang Min M

RSC advances 20200121 6

A new two-dimensional boron-carbon-nitrogen (BCN) structure is predicted and is theoretically investigated based on density functional theory. The BCN structure belongs to the space group C222, and is composed of twelve B, twelve C and twelve N atoms per orthorhombic cell (named oC-B12C12N12). It consists of small hollow spheres with two hexagons per sphere. The dynamical, thermal and mechanical stabilities of oC-B12C12N12 ...[more]

PMID: 35497768

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Project description:The detailed studies of the surface structure of synthetic boron-doped diamond single crystals using both conventional X-ray and synchrotron nano- and microbeam diffraction, as well as atomic force microscopy and micro-Raman spectroscopy, were carried out to clarify the recently discovered features in them. The arbitrary shaped islands towering above the (111) diamond surface are formed at the final stage of the crystal growth. Their lateral dimensions are from several to tens of microns and their height is from 0.5 to 3 μm. The highly nonequilibrium conditions of crystal growth enhance the boron solubility and, therefore, lead to an increase of the boron concentrations in the islands on the surface up to 1022 cm-3, eventually generating significant stresses in them. The stress in the islands is found to be the volumetric tensile stress. This conclusion is based on the stepwise shift of the diamond Raman peak toward lower frequencies from 1328 to 1300 cm-1 in various islands and on the observation of the shift of three low-intensity reflections at 2-theta Bragg angles of 41.468°, 41.940° and 42.413° in the X-ray diffractogram to the left relative to the (111) diamond reflection at 2theta = 43.93°. We believe that the origin of the stepwise tensile stress is a discrete change in the distances between boron-carbon layers with the step of 6.18 Å. This supposition explains also the stepwise (step of 5 cm-1) behavior of the diamond Raman peak shift. Two approaches based on the combined application of Raman scattering and X-ray diffraction data allowed determination of the values of stresses both in lateral and normal directions. The maximum tensile stress in the direction normal to the surface reaches 63.6 GPa, close to the fracture limit of diamond, equal to 90 GPa along the [111] crystallographic direction. The presented experimental results unambiguously confirm our previously proposed structural model of the boron-doped diamond containing two-dimensional boron-carbon nanosheets and bilayers.

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Theoretical investigations of a new two-dimensional semiconducting boron-carbon-nitrogen structure.

Publications

Theoretical investigations of a new two-dimensional semiconducting boron-carbon-nitrogen structure.

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