Role of interfacial structure in nanostructured elemental metals: a new thermo-mechanical process for the preparation of nanostructured binary alloys

In this article we present the first results obtained for nanostructured γ-Ni₂₀Zn₈₀ alloy prepared by a thermo-mechanical (TM) process developed in our laboratory. The process uses the energy stored in the defect structure, generated via mechanical milling of the nickel, to accelerate the reaction in the solid state, allowing a more rapid alloy formation. The process presents several advantages, when compared with techniques currently used for the production of this class of materials. The X-ray diffraction pattern for the alloy produced by the TM process is compared with that measured for the same alloy, produced by the mechanical alloying technique. The results show that the TM process holds the potential to become a valuable alternative method for the production of nanostructured materials.     

A nonlocal nonlinear diffusion equation in higher space dimensions

We study the initial-value problem for a nonlocal nonlinear diffusion operator which is analogous to the porous medium equation, in the whole RN, N?1, or in a bounded smooth domain with Neumann or Dirichlet boundary conditions. First, we prove the existence, uniqueness and the validity of a comparison principle for solutions of these problems. In RN we show that if initial data is bounded and compactly supported, then the solutions is compactly supported for all positive time t, this implies the existence of a free boundary. Concerning the Neumann problem, we prove that the asymptotic behavior of the solutions as t→∞, they converge to the mean value of the initial data. For the Dirichlet problem we prove that the asymptotic behavior of the solutions as t→∞, they converge to zero.     

Synthesis and characterization of 2D transition metal dichalcogenides: Recent progress from a vacuum surface science perspective

Layered transition metal dichalcogenides (TMDs) are a diverse group of materials whose properties vary from semiconducting to metallic with a variety of many body phenomena, ranging from charge density wave (CDW), superconductivity, to Mott-insulators. Recent interest in topologically protected states revealed also that some TMDs host bulk Dirac- or Wyle-semimetallic states and their corresponding surface states. In this review, we focus on the synthesis of TMDs by vacuum processes, such as molecular beam epitaxy (MBE). After an introduction of these preparation methods and categorize the basic electronic properties of TMDs, we address the characterization of vacuum synthesized materials in their ultrathin limit-mainly as a single monolayer material. Scanning tunneling microscopy and angle resolved photoemission spectroscopy has revealed detailed information on how monolayers differ in their properties from multi-layer and bulk materials. The status of monolayer properties is given for the TMDs, where data are available. Distinct modifications of monolayer properties compared to their bulk counterparts are highlighted. This includes the well-known transition from indirect to direct band gap in semiconducting group VI-B TMDs as the material-thickness is reduced to a single molecular layer. In addition, we discuss the new or modified CDW states in monolayer VSe₂ and TiTe₂, a Mott-insulating state in monolayer 1T-TaSe₂, and the monolayer specific 2D topological insulator 1T′-WTe₂, which gives rise to a quantum spin Hall insulator. New structural phases, that do not exist in the bulk, may be synthesized in the monolayer by MBE. These phases have special properties, including the Mott insulator 1T-NbSe₂, the 2D topological insulators of 1T′-MoTe₂, and the CDW material 1T-VTe₂. After discussing the pure TMDs, we report the properties of nanostructured or modified TMDs. Edges and mirror twin grain boundaries (MTBs) in 2D materials are 1D structures. In group VI-B semiconductors, these 1D structures may be metallic and their properties obey Tomonaga Luttinger quantum liquid behavior. Formation of Mo-rich MTBs in Mo-dichalcogenides and self-intercalation in between TMD-layers are discussed as potential compositional variants that may occur during MBE synthesis of TMDs or may be induced intentionally during post-growth modifications. In addition to compositional modifications, phase switching and control, in particular between the 1H and 1T (or 1T′) phases, is a recurring theme in TMDs. Methods of phase control by tuning growth conditions or by post-growth modifications, e.g. by electron doping, are discussed. The properties of heterostructures of TMD monolayers are also introduced, with a focus on lateral electronic modifications in the moiré-structures of group VI-B TMDs. The lateral potential induced in the moiré structures forms the basis of the currently debated moiré-excitons. Finally, we review a few cases of molecular adsorption on nanostructured monolayer TMDs. This review is intended to present a comprehensive overview of vacuum studies of fundamental materials' properties of TMDs and should complement the investigations on TMDs prepared by exfoliation or chemical vapor deposition and their applications.     

A high order moving boundary treatment for compressible inviscid flows

We develop a high order numerical boundary condition for compressible inviscid flows involving complex moving geometries. It is based on finite difference methods on fixed Cartesian meshes which pose a challenge that the moving boundaries intersect the grid lines in an arbitrary fashion. Our method is an extension of the so-called inverse Lax–Wendroff procedure proposed in [17] for conservation laws in static geometries. This procedure helps us obtain normal spatial derivatives at inflow boundaries from Lagrangian time derivatives and tangential derivatives by repeated use of the Euler equations. Together with high order extrapolation at outflow boundaries, we can impose accurate values of ghost points near the boundaries by a Taylor expansion. To maintain high order accuracy in time, we need some special time matching technique at the two intermediate Runge–Kutta stages. Numerical examples in one and two dimensions show that our boundary treatment is high order accurate for problems with smooth solutions. Our method also performs well for problems involving interactions between shocks and moving rigid bodies.     

A deep level transient spectroscopy study on the interface states across grain boundaries in multicrystalline silicon

Degrading the recombination activities of grain boundaries (GBs) is essential to improve the efficiency of multi‐crystalline silicon (mc‐Si) based solar cells. We apply the deep level transient spectroscopy technique to detect interface states at Σ3 and Σ9 GBs in mc‐Si. The density of interface states close to midgap is found comparable for both as‐grown GBs. Gettering or hydrogenation leads to shallower states with a smaller capture cross section and lower density. Recombination activity reduction for Σ3 GBs is stronger than for Σ9 GBs especially after hydrogenation. Both the analysis approach and experimental results could be applied for a specific GB engineering of mc‐Si based solar cells. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Rietveld refinement, microstructure, conductivity and impedance properties of Ba[Zr0.25Ti0.75]O3 ceramic

In this work, we report the Rietveld refinement, microstructure, conductivity and impedance properties of Ba[Zr_0.25Ti_0.75]O₃ ceramic synthesized by solid state reaction. This ceramic was characterized by X-ray diffraction, Rietveld refinement, scanning electron microscopy and energy dispersive X-ray spectrometry. Impedance spectroscopy analyses reveals a non-Debye relaxation phenomenon being its relaxation frequency moving toward to positive side with increase of temperature. A significant shift in impedance loss peaks toward higher frequency side indicates conduction in material and favoring the long range motion of mobile charge carriers. The frequency dependent ac conductivity at different temperatures indicates that the conduction process is thermally activated. The variation of dc conductivity exhibited a negative temperature coefficient of resistance behavior. The ac conductivity data are used to evaluate the density of states at Fermi level and activation energy of this ceramic. The dc electrical and thermal conductivities of grain and grain boundary have been discussed.     

Defect induced ferromagnetism in carbon-doped ZnO thin films

We report on room temperature ferromagnetism in C-doped ZnO thin films prepared by electron beam evaporation. Magnetization, Hall effect, X-ray photoemission spectroscopy (XPS) and X-ray diffraction studies have been conducted to investigate the source and nature of ferromagnetism in C-doped ZnO. The samples were observed to have n-type conduction with the carrier concentration increasing with C doping. XPS does not give any evidence for C substituted at the O site, and is more consistent with the formation of C-O bonds and with the presence of C primarily in the +4 state. It is suggested that the ferromagnetism originates in the development of Zn vacancies that are stabilized due to the incorporation of C in a high valence state (C⁴⁺).     

Electrical and microscopic characterization of ZnO films on p-SiC substrates

ZnO/p- SiC heterojunctions were fabricated by thermal evaporation from ZnO high quality powder (99.99%) onto 4H and 6H p-SiC polytypes. We find that, despite the low cost technique employed for the deposition of the ZnO film, the devices exhibited breakdown voltages in excess of 100 V, high rectification ratio (forward to reverse current ratio, I_F/I_R) and low leakage current, respectively, 2×10⁵ and 4.5×10⁻⁷ A/cm² (for the 4H p-SiC based device) and 5×10⁴ and 5×10⁻⁷ A/cm² (for the 6H p-SiC based device). The current-voltage (I×V) characteristics were also measured at the nanometer scale by means of conductive atomic force microscopy. A simple Schottky diode model and conductance divided by current versus conductance plots (G/I×G plots) was used to analyze device characteristics. This analysis shows that, when probing at the nanometric scale, fluctuations of the effective barrier height and/or surface states across individual grains or grain boundaries cause deviations from linear G/I×G plots. These fluctuations are smeared out when probing at the macroscale and thus it becomes possible to obtain linear plots and extract diode parameters.     

Efficient Numerical Solution of Stochastic Differential Equations Using Exponential Timestepping

We present an exact timestepping method for Brownian motion that does not require Gaussian random variables to be generated. Time is incremented in steps that are exponentially-distributed random variables; boundaries can be explicitly accounted for at each timestep. The method is illustrated by numerical solution of a system of diffusing particles.     

A generalized spin ladder in a magnetic field

We study the phase diagram of coupled spin-1/2 chains with bilinear and (chiral) three-spin exchange interactions in a magnetic field. The model is soluble on a one-parametric line in the space of coupling constants connecting the limiting cases of a single and two decoupled Heisenberg chains with nearest neighbour exchange only. We give a complete classification of the low-energy properties of the integrable system and introduce a numerical method which allows to study the possible phases of spin ladder systems away from the soluble line in a magnetic field. Received 17 November 1998 and Received in final form 22 January 1999