Measurement of the linear electro-optic tensor of cubic boron nitride single crystals

The transverse electro-optic(EO)modulation system is built based on cubic boron nitride(cBN)single crystals unintentionally doped and synthesized at a high pressure and high temperature.The photoelectric output of the system includes two parts that can be measured respectively and the value of elements in the linear EO tensor of the cBN crystal can be obtained.This method does not need to measure the absolute light intensity.All of the surfaces of the tiny cBN crystals whose hardness is next to the hardest diamonds are{111}planes.The rectangular parallelepiped cBN samples are obtained by cleaving along{110}planes and subsequently grinding and polishing{112}planes of the tiny octahedral cBN flakes.Three identical non-zero elements of the EO tensor of the cBN crystal are measured via two sample configurations,and the measured results are very close,about 3.68 and 3.95 pm/V,respectively,which are larger than the linear EO coefficients of the general III-V compounds.     

Phonon structure and dynamics of boron nitride single wall nanotube

We report a detailed study of the phonon properties of hexagonal boron nitride (BN) monolayers as well as nanotubes by using De Launay type of angular force model. The force constants used for calculation of phonon dispersion relations of the nanotube are derived from those for the monolayers of hexagonal by employing force constant method. These force constants have been modified to include the effect of curvature of the tubule. The results are then used to derive the phonon dispersion relations for (10,10) BN nanotubes using ‘zone-folding’ method. Calculated phonon modes are in good agreement with the experimental values obtained so far, for (10,10) armchair BN nanotubes.     

Size dependence of the properties of boron nitride crystals

The physical properties of powder samples of high-strength cubic boron nitride are studied for particle sizes from 2 to 200 μm. The studies include the impurity (elemental) composition of the bulk and the surface composition, the magnetic, electrophysical, microwave-spectroscopic characteristics, as well as the adsorption-structural characteristics, the density and the physical-chemical properties of the material. It is shown that the physical properties depend to a large degree on the particle size of the powder. The nature of the observed effects is discussed. Zh. Tekh. Fiz. 67, 36–40 (June 1997)     

X-ray photoelectron spectroscopy study of cubic boron nitride single crystals grown under high pressure and high temperature

The defects, impurities and their bonding states of unintentionally doped cubic boron nitride (cBN) single crystals were investigated by X-ray photoelectron spectroscopy (XPS). The results indicate that nitrogen vacancy (V_N) is the main native defect of the cBN crystals since the atomic ratio of B:N is always larger than 1 before Ar ion sputtering. After sputter cleaning, around 6 at% carbon, which probably comes from the growth chamber, remains in the samples as the main impurity. Carbon can substitute nitrogen lattice site and form the bonding states of CBN or CB, which can be verified by the XPS spectra of C1s, B1s and N1s. The C impurity (acceptor) and N vacancy (donor) can compose the donor-acceptor complex to affect the electrical and optical properties of cBN crystals.     

Formation and structure of boron nitride conical nanotubes

Nanotubes exhibiting a novel structure - boron nitride (BN) conical nanotubes whose walls consist of conical layers with their cone axis parallel to the tube axis, as opposed to ordinary nanotubes, composed of concentric cylindrical layers with their normal perpendicular to the tube axis - were synthesized simultaneously with BN nanotubes by using carbon nanotubes (CNTs) as templates. The diameters of the BN conical nanotubes are typically about 15 nm, which is similar to those of the starting CNTs. Apex angles and inner diameters of most BN conical nanotubes are about 40° and 1 nm, respectively. The lengths of the BN conical nanotubes range from 50 nm to up to several micrometers.     

Electronic structure of graphite-like and rhombohedral boron nitride

The electronic spectra of the valence and conduction bands of the hexagonal graphite-like h-BN and rhombohedral r-BN modifications of boron nitride are presented. The electronic structures are calculated by the pseudopotential technique with an auxiliary parameter introduced which takes into account anisotropy of the crystal pseudopotential; the parameter is chosen to ensure agreement with the optical data for h-BN. The electronic structures of both modifications are qualitatively similar but differ slightly (up to 0.2 eV) with respect to interband energies. Both modifications are indirect-band dielectrics with minimal indirect and direct band gaps of 4.65 and 5.27 eV, respectively, for h-BN amd 4.8 and 5.5 eV for r-BN. The anisotropy of the electronic structure and its possible alterations on intercalation of the BN lattice with carbon are discussed.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 27–32, February, 1992.     

Theoretical study on structure of boron nitride fullerenes

We propose the parameters of the Stillinger-Weber potential for hexagonal boron nitride (BN) structures. For the reliability of these parameters, the structural property of BN fullerenes is investigated. The stability of BN fullerenes increases with increasing the number of atoms, due to the reduction of the curvature effect of BN fullerenes. The structures of the relative stable fullerenes are B₁₆N₁₆, B₁₈N₁₈, B₂₂N₂₂, B₂₅N₂₅, and B₂₈N₂₈.     

The near edge structure of cubic boron nitride

We compare the near edge structure (NES) of cubic boron nitride (cBN) measured using both electron energy loss spectroscopy (EELS) and X-ray absorption spectroscopy (XAS) with that calculated using three commonly used theoretical approaches. The boron and nitrogen K-edges collected using EELS and XAS from cBN powder were found to be nearly identical. These experimental edges were compared to calculations obtained using an all-electron density functional theory code (WIEN2k), a pseudopotential density functional theory code (CASTEP) and a multiple scattering code (FEFF). All three codes were found to reproduce the major features in the NES for both ionisation edges when a core-hole was included in the calculations. A partial core hole (1/2 of a 1s electron) was found to be essential for correctly reproducing features near the edge threshold in the nitrogen K-edge and to correctly obtain the positions of all main peaks. CASTEP and WIEN2k were found to give almost identical results. These codes were also found to produce NES which most closely matched experiment based on χ² calculations used to qualitatively compare theory and experiment. This work demonstrated that a combined experimental and theoretical approach to the study of NES is a powerful way of investigating bonding and electronic structure in boron nitride and related materials.     

Optical spectra and electron structure of cubic boron nitride

On the basis of the known reflection spectrum, we calculate a complete set of fundamental optical functions for cubic boron nitride (c-BN) in the region of 2–23 eV. The integral spectrum of dielectric permeability is decomposed into 16 elementary components. Three main parameters (maximum energy, half-width, and oscillator force) for each of the components are determined. Using the well-known theoretical calculations for bands of boron nitride as the base we suggest a scheme of the nature of these dielectric permeability components. To whom correspondence should be addressed. Udmurtiya State University, 1, Universitetskaya Str., Izhevsk, 426034, Russia:e-mail: sobolev@matsim.udmurtia.su. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 66, No. 4, pp. 579–583, July–August, 1999.     

Sputtering experiments with silver single crystals and the channeling phenomena

Sputtering yields of monocrystalline silver under irradiation with 7-30 keV Ar⁺, Kr⁺ and Xe⁺ ions, not reported earlier, have been determined. The yield has been found to depend strongly on the orientation of the crystal and mass of the impinging ion. Onderdelinden's model based on Lindhard's theory of Channeling is found to describe satisfactorily, the observed orientation and ion-mass dependence of the yields for the ions of energy ～10 keV or above. The role of the barrier potential approximated in the model in predicting the experimental results is discussed.     

Electronic band structure and x-ray spectra of boron nitride polytypes

The electronic band structures of boron nitride crystal modifications of the graphite (h-BN), wurtzite (w-BN), and sphalerite (c-BN) types are calculated using the local coherent potential method in the cluster muffin-tin approximation within the framework of the multiple scattering theory. The specific features of the electronic band structure of 2H, 4H, and 3C boron nitride polytypes are compared with those of experimental x-ray photoelectron, x-ray emission, and K x-ray absorption spectra of boron and nitrogen. The features of the experimental x-ray spectra of boron nitride in different crystal modifications are interpreted. It is demonstrated that the short-wavelength peak revealed in the total densities of states (TDOS) in the boron nitride polytypes under consideration can be assigned to the so-called outer collective band formed by 2p electrons of boron and nitrogen atoms. The inference is made that the decrease observed in the band gap when changing over from wurtzite and sphalerite to hexagonal boron nitride is associated with the change in the coordination number of the components, which, in turn, leads to a change in the energy location of the conduction band bottom in the crystal.     

Parameters of thulium-doped gallium nitride crystals with wurtzite structure

A study was made of GaN crystals grown by HVPE and MOCVD. Thulium was introduced by diffusion. It is shown that the Tm rare-earth ion acts as an acceptor in a GaN semiconductor matrix if the undoped crystal contains deep-level defects. Intracenter f-f transitions characteristic of Tm were observed in the short-and long-wavelength spectral regions. The short-wavelength emission intensity is higher in crystals obtained by MOCVD.     

Computer studies of boron ion channeling in silicon single crystals

The motion of 200 keV B ions in the [111] direction in a silicon single crystal has been investigated using a computer simulation method. Profiles of the depth distribution of implanted ions for both an ideal crystal and a crystal with thermal vibrations have been obtained. A study of the defect distribution has been carried out.     

Formation and atomic structures of boron nitride nanohorns encaging boron nitride cluster

Boron nitride (BN) nanohorns were synthesized by arc-melting YB₆ powders. Method, and atomic structure models for BN nanohorns encaging Y@B₃₆N₃₆ were proposed from high-resolution electron microscopy. The molecular mechanics calculation indicated that BN clusters with metal atoms would be stabilized by being encaged in double-walled BN nanohorns.     

Atomic structure of boron nitride nanotubes with an armchair-type structure studied by HREM

Hexagonal networks of boron nitride (BN) nanotubes were investigated by high-resolution electron microscopy (HREM) and image simulation. From HREM images, lattice planes of {002} and hexagonal rings of a BN nanotube were confirmed. Asymmetrical layer arrangements were found, and a structure model for double-walled BN nanotube with an armchair-type structure has been proposed.     

Relative stability of cubic and different hexagonal forms of boron nitride

Boron nitride in the cubic form has a hardness approaching that of diamond. It is synthesized from a hexagonal graphitic phase. The physical behavior of the hexagonal phase depends upon the nature of layer stacking. This stacking is investigated using density functional approaches with the local density approach being far more successful than the generalized gradient approach. Various forms of the AaAa… stacking are predicted to be stable suggesting the existence of slightly different phases of the material. At the same time the energy differences between the stacking geometries is small and associated with small changes in the inter-layer spacing. This could have implications for the h-BN to c-BN transformation.     

Electronic structure of boron nitride nanostructures doped with a carbon atom

We have investigated, using first-principles calculations, the role of a substitutional carbon atom on the electronic properties of boron nitride monolayers, nanotubes, and nanocones. It is shown that electron states in the energy-gap are independent of the curvature, being the same for the monolayer, for the cone and for the tube. It is also found, that the presence of carbon in the boron nitride compounds induces a spin polarization, with magnetic moment of 1.0 μ_B, which does not depend on the curvature.