Energetics and structural properties of carbon and oxygen doped hexagonal boron nitride sheets

Energetics and structural properties of carbon and oxygen doped hexagonal boron nitride sheets have been investigated by performing density functional theory calculations. Substitutional doping model has been considered in the neutral charge state. C and O atoms replaced either B or N site in the system as impurities. A systematic study has been performed to see the effect of cell size on the calculated quantities, such as formation energy, relaxation energy, charge and bond length. It has been found that substitution of O atom on the N site in the hexagonal BN sheet is more favorable.     

Rapid communication: Permeability of hydrogen in two-dimensional graphene and hexagonal boron nitride sheets

This paper concerns an application to optimal energy by incorporating thermal equilibrium on MHD-generalised non-Newtonian fluid model with melting heat effect. Highly nonlinear system of partial differential equations is simplified to a nonlinear system using boundary layer approach and similarity transformations. Numerical solutions of velocity and temperature profile are obtained by using shooting method. The contribution of entropy generation is appraised on thermal and fluid velocities. Physical features of relevant parameters have been discussed by plotting graphs and tables. Some noteworthy findings are: Prandtl number, power law index and Weissenberg number contribute in lowering mass boundary layer thickness and entropy effect and enlarging thermal boundary layer thickness. However, an increasing mass boundary layer effect is only due to melting heat parameter. Moreover, thermal boundary layers have same trend for all parameters, i.e., temperature enhances with increase in values of significant parameters. Similarly, Hartman and Weissenberg numbers enhance Bejan number.     

Excitons in boron nitride nanotubes: dimensionality effects

We show that the optical absorption spectra of boron nitride (BN) nanotubes are dominated by strongly bound excitons. Our first-principles calculations indicate that the binding energy for the first and dominant excitonic peak depends sensitively on the dimensionality of the system, varying from 0.7 eV in bulk hexagonal BN via 2.1 eV in the single sheet of BN to more than 3 eV in the hypothetical (2, 2) tube. The strongly localized nature of this exciton dictates the fast convergence of its binding energy with increasing tube diameter towards the sheet value. The absolute position of the first excitonic peak is almost independent of the tube radius and system dimensionality. This provides an explanation for the observed "optical gap" constancy for different tubes and bulk hexagonal BN.     

Huge excitonic effects in layered hexagonal boron nitride

The all-electron GW approximation energy band gap of bulk hexagonal boron nitride is shown to be of indirect type. The resulting computed in-plane polarized optical spectrum, obtained by solving the Bethe-Salpeter equation for the electron-hole two-particle Green function, is in excellent agreement with experiment and has a strong anisotropy compared to out-of-plane polarized spectrum. A detailed analysis of the excitonic structures within the band gap shows that the low-lying excitons belong to the Frenkel class and are tightly confined within the layers. The calculated exciton binding energy is much larger than that obtained by Watanabe et al. [Nat. Mater. 3, 404 (2004).] based on a Wannier model assuming h-BN to be a direct-band-gap semiconductor.     

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.     

Wear behavior of sintered hexagonal boron nitride under atmosphere and water vapor ambiences

Hexagonal boron nitride was pressed and sintered at 2000 °C with CaB₂O₄ as an additive to promote its crystallization, which was used as an abradable sealing coating for aircraft turbo engines. Microstructures, phase compositions and tribological properties of the sintered hBN were tested, and the results show that CaB₂O₄ can effectively promote crystal growth of hBN at 2000 °C for 5 h in N₂ ambience. The friction coefficients of the sintered hBN under atmosphere ambience increase as the temperature increasing from room temperature to 400 °C, and then decrease with further increasing of temperature up to 800 °C. Under water vapor ambience, friction coefficients of the sintered hBN are much lower than those under atmosphere ambience, which are attributed to a lamella-slip of hBN and the solid lubrication effect of H₃BO₃.     

Excitons and many-electron effects in the optical response of single-walled boron nitride nanotubes

We report first-principles calculations of the effects of quasiparticle self-energy and electron-hole interaction on the optical properties of single-walled boron nitride nanotubes. Excitonic effects are shown to be even more important in BN nanotubes than in carbon nanotubes. Electron-hole interactions give rise to complexes of bright (and dark) excitons, which qualitatively alter the optical response. Excitons with a binding energy larger than 2 eV are found in the BN nanotubes. Moreover, unlike the carbon nanotubes, theory predicts that these exciton states are comprised of coherent supposition of transitions from several different subband pairs, giving rise to novel behaviors.     

过渡金属掺杂的扶手椅型氮化硼纳米带的磁电子学特性及力-磁耦合效应

基于密度泛函理论的第一性原理计算方法,研究了多种过渡金属(TM)掺杂扶手椅型氮化硼纳米带(ABNNR-TM)的结构特点、磁电子特性及力-磁耦合效应.计算的结合能及分子动力学模拟表明ABNNRTM的几何结构是较稳定的,同时发现对于不同的TM掺杂,ABNNRs能表现出丰富的磁电子学特性,可以是双极化磁性半导体、一般磁性半导体、无磁半导体或无磁金属.双极化磁性半导体是一种重要的稀磁半导体材料,它在巨磁阻器件和自旋整流器件上有重要的应用.此外,力-磁偶合效应研究表明:ABNNR-TM的磁电子学特性对应力作用十分敏感,能实现无磁金属、无磁半导体、磁金属、磁半导体、双极化磁性半导体、半金属等之间的相变.特别是呈现的宽带隙半金属对于发展自旋电子器件有重要意义.这些结果表明:可以通过力学方法来调控ABNNR-TM的磁电子学特性.     

Polycrystalline cubic boron nitride prepared with cubic-hexagonal boron nitride under high pressure and high temperature

Polycrystalline cubic boron nitride(Pc BN) compacts, using the mixture of submicron cubic boron nitride(c BN) powder and hexagonal BN(h BN) powder as starting materials, were sintered at pressures of 6.5–10.0 GPa and temperature of1750℃ without additives. In this paper, the sintering behavior and mechanical properties of samples were investigated.The XRD patterns of samples reveal that single cubic phase was observed when the sintering pressure exceeded 7.5 GPa and h BN contents ranged from 20 vol.% to 24 vol.%, which is ascribed to like-internal pressure generated at grain-to-grain contact under high pressure. Transmission electron microscopy(TEM) analysis shows that after high pressure and high temperature(HPHT) treatments, the submicron c BN grains abounded with high-density nanotwins and stacking faults, and this contributed to the outstanding mechanical properties of Pc BN. The pure bulk Pc BN that was obtained at 7.7 GPa/1750℃ possessed the outstanding properties, including a high Vickers hardness(～ 61.5 GPa), thermal stability(～ 1290℃ in air),and high density(～ 3.46 g/cm~3).     

Symmetry breaking in boron nitride nanotubes

We have imaged boron nitride nanotubes with atomic scale resolution using scanning tunneling microscopy. While some nanotubes show the expected triangular lattice pattern, the majority of the nanotubes show unusual stripe patterns which break the underlying symmetry of the boron nitride lattice. We identify the origin of the symmetry breaking and demonstrate that conventional STM imaging analysis is inadequate for boron nitride nanotubes.     

Luminescence centers in cubic boron nitride

Complex and multiband photoluminescence spectra for GB and HBN centers in single crystals of cubic boron nitride (cBN) were recorded in the wavelength ranges 385–400 nm and 365–395 nm and the nature of these centers was studied. The use of models involving resonance vibrations and strongly shifted configuration diagrams for the electronic ground state and excited state made it possible to associate formation of the GB-1 center with the presence of tungsten impurity in cBN. It was established that the HBN band in the 300–350 nm range of the cathodoluminescence spectra of cBN polycrystals, single crystals, and micropowders is associated with luminescence centers present in microinclusions of graphite-like boron nitride (hBN). The nature of the hBN band is tentatively interpreted within the model of recombination of donor and acceptor defects in hBN: respectively nitrogen vacancies and carbon atoms in positions substituting for nitrogen. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 74, No. 2, pp. 241–246, March–April, 2007.     

Trapping centers and recombination in pyrolytic boron nitride

The methods of fractional thermoluminescence and thermally stimulated currents are used to study the energy and kinetic parameters of trapping and recombination centers of pyrolytic boron nitride. Three types of monoenergetic traps with energies of 0.55, 0.85, and 1.05 eV are detected against the background of a quasicontinuous distribution of additional levels. A scheme of recombination processes is put together on the basis of measurements of the sign of the carriers, x-ray luminescence, and thermoluminescence spectra. The correlation of the activation energies, frequency factors, and the luminescence and conduction distributions confirmed that an electron-hole mechanism is responsible for the electrotransport with a predominant contribution from holes.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 72–76, November, 1989.     

Elasticity and inelasticity of silicon nitride/boron nitride fibrous monoliths

A study is reported on the effect of temperature and elastic vibration amplitude on Young’s modulus E and internal friction in Si₃N₄ and BN ceramic samples and Si₃N₄/BN monoliths obtained by hot pressing of BN-coated Si₃N₄ fibers. The fibers were arranged along, across, or both along and across the specimen axis. The E measurements were carried out under thermal cycling within the 20–600°C range. It was found that high-modulus silicon-nitride specimens possess a high thermal stability; the E(T) dependences obtained under heating and cooling coincide well with one another. The low-modulus BN ceramic exhibits a considerable hysteresis, thus indicating evolution of the defect structure under the action of thermoelastic (internal) stresses. Monoliths demonstrate a qualitatively similar behavior (with hysteresis). This behavior of the elastic modulus is possible under microplastic deformation initiated by internal stresses. The presence of microplastic shear in all the materials studied is supported by the character of the amplitude dependences of internal friction and the Young’s modulus. The experimental data obtained are discussed in terms of a model in which the temperature dependences of the elastic modulus and their features are accounted for by both microplastic deformation and nonlinear lattice-atom vibrations, which depend on internal stresses.     

Evidence for clustering in Mn-doped CeO2

Electron spin resonance spectra of manganese-doped cerium oxide have been studied at room temperature for Ce concentrations between 0.01 and 1.00 mol%. The linewidths and intensities of the lines associated with isolated manganese ions have a maximum between 0.20 and 0.40 mol%. The results suggest that the solid solution of Mn in CeO₂ is not random, but exhibits significant clustering effects.     

Fe nanowire encapsulated in boron nitride nanotubes

Boron nitride (BN) nanotubes, nanohorns, nanocoils were synthesized by annealing Fe₄N and B powders at 1000 °C for 1 h in nitrogen gas atmosphere. Especially, Fe-filled BN nanotubes were produced, and investigated by high-resolution electron microscopy, high-angle annular dark-field scanning transmission electron microscopy, electron diffraction and energy dispersive X-ray spectroscopy, which indicates that the [110] of Fe is parallel to the BN nanotube axis. Formation mechanism of Fe-filled BN nanotube was speculated based on these results.     

Optical transitions in single-wall boron nitride nanotubes

Optical transitions in single-wall boron nitride nanotubes are investigated by means of optical absorption spectroscopy. Three absorption lines are observed. Two of them (at 4.45 and 5.5 eV) result from the quantification involved by the rolling up of the hexagonal boron nitride (h-BN) sheet. The nature of these lines is discussed, and two interpretations are proposed. A comparison with single-wall carbon nanotubes leads one to interpret these lines as transitions between pairs of van Hove singularities in the one-dimensional density of states of boron nitride single-wall nanotubes. But the confinement energy due to the rolling up of the h-BN sheet cannot explain a gap width of the boron nitride nanotubes below the h-BN gap. The low energy line is then attributed to the existence of a Frenkel exciton with a binding energy in the 1 eV range.