Effect of the stoichiometry on the electronic structure of the Ni（111）/α-Al2O3（0001） interface： a first-principles investigation

In this paper first-principles calculations of Ni（111）/α-Al2O3（0001） interfaces have been performed, and are compared with the preceding results of the Cu （111）/α-Al2O3（0001） interface [2004 Phil. Mag. Left. 84 425]. The AI- terminated and O-terminated interfaces have quite different adhesion mechanisms, which are similar to the Cu（111）/α Al2O3（0001） interface. For the O-terminated interface, the adhesion is caused by the strong O-2p/Ni-3d orbital hybridization and ionic interactions. On the other hand, the adhesion nature of the Al-terminated interface is the image-like electrostatic and Ni-Al hybridization interactions, the latter is substantial and cannot be neglected. Charge transfer occurs from Al2O3 to Ni, which is opposite to that in the O=terminated interface. The charge transfer direction for the Al-terminated and O-terminated Ni（111）/α-A1203（0001） interfaces is similar to that in the corresponding Cu（111）/α- Al2O3（0001） interface, but there exist the larger charge transfer quantity and consequent stronger adhesion nature, respectively.     

Analyses of temperature-dependent interface states,series resistances,and AC electrical conductivities of Al/p Si and Al/Bi_4Ti_3O_(12)/p Si structures by using the admittance spectroscopy method

In this study, Al/p-Si and Al/Bi4Ti3O12/p-Si structures are fabricated and their interface states （Nss）, the values of series resistance （Rs）, and AC electrical conductivity （σac） are obtained each as a function of temperature using admit- tance spectroscopy method which includes capacitance-voltage （C-V） and conductance-voltage （G-V） measurements. In addition, the effect of interfacial Bi4Ti3012 （BTO） layer on the performance of the structure is investigated. The voltage- dependent profiles of Nss and Rs are obtained from the high-low frequency capacitance method and the Nicollian method, respectively. Experimental results show that Nss and Rs, as strong functions of temperature and applied bias voltage, each exhibit a peak, whose position shifts towards the reverse bias region, in the depletion region. Such a peak behavior is attributed to the particular distribution of Nss and the reordering and restructuring of Nss under the effect of temperature. The values of activation energy （Ea）, obtained from the slope of the Arrhenius plot, of both structures are obtained to be bias voltage-independent, and the Ea of the metal-ferroelectric-semiconductor （MFS） structure is found to be half that of the metal-semiconductor （MS） structure. Furthermore, other main electrical parameters, such as carrier concentration of acceptor atoms （NA）, built-in potential （Vbi）, Fermi energy （EF）, image force barrier lowering （△φb）, and barrier height （φb）, are extracted using reverse bias C 2-V characteristics as a function of temperature.     

Characterization of Ag adsorption on TiC（001） substrate： an ab initio study

Ag adsorptions at 0.25-3 monolayer （ML） coverage on a perfect TIC（001） surface and at 0.25 ML coverage on C vacancy are separately investigated by using the pseudopotential-based density functional theory. The preferential adsorption sites and the adsorption-induced modifications of electronic structures of both the substrate and adsorbate are analysed. Through the analyses of adsorption energy, ideal work of separation, interface distance, projected local density of states, and the difference electron density, the characteristic evolution of the adatom-surface bonding as a function of the amount of deposited silver is studied. The nature of the Ag/TiC bonding changes as the coverage increases from 0.25 to 3 MLs. Unlike physisorption in an Ag/MgO system, polar covalent component contributes to the Ag/TiC interfacial adhesion in most cases, however, for the case of 1-3 ML coverage, an additional electrostatic interaction between the absorption layer and the substrate should be taken into account. The value of ideal work of separation, 1.55 J/m^2, for a 3-ML-thick adlayer accords well with other calculations. The calculations predict that Ag does not wet TIC（001） surface and prefers a three-dimensional growth mode in the absence of kinetic factor. This work reports on a clear site and coverage dependence of the measurable physical parameters, which would benefit the understanding of Ag/TiC（001） interface and the analysis of experimental data.     

Bipolar resistive switching in BiFe_(0.95)Zn_(0.05)O_3 films

Bipolar resistive switching is studied in BiFe0.95Zn0.05O3 films prepared by pulsed laser deposition on （001） SrTiO3 substrate, with LaNiO3 as the bottom electrode, and Pt as the top electrode. Multiple steps of resistance change are ob- served in the resistive switching process with a slow voltage sweep, indicating the formation/rupture of multiple conductive filaments. A resistive ratio of the high resistance state （HRS） to the low resistance state （LRS） of over three orders of mag- nitude is observed. Furthermore, the conduction mechanism is confirmed to be space-charge-limited conduction with the Schottky emission at the interface with the top Pt electrodes in the HRS, and Ohmic in the LRS. Impedance spectroscopy demonstrates a conductive ferroelectric/interfacial dielectric 2-layer structure, and the formation/rupture of the conductive filaments mainly occurs at the interfacial dielectric layer close to the top Pt electrodes.     

Interface states in Al2O3/AlGaN/GaN metal-oxide-semiconductor structure by frequency dependent conductance technique

Frequency dependent conductance measurements are implemented to investigate the interface states in Al2O3/AlGaN/GaN metal-oxide-semiconductor(MOS) structures. Two types of device structures, namely, the recessed gate structure(RGS) and the normal gate structure(NGS), are studied in the experiment. Interface trap parameters including trap density Dit, trap time constant τit, and trap state energy ETin both devices have been determined. Furthermore,the obtained results demonstrate that the gate recess process can induce extra traps with shallower energy levels at the Al2O3/AlGaN interface due to the damage on the surface of the AlGaN barrier layer resulting from reactive ion etching(RIE).     

First-principles calculations on Si(220) located 6H–SiC(10■0)surface with different stacking sites

6H–SiC(10ˉ10) surface and Si(220)/6H–SiC(10ˉ10) interface with different stacking sites are investigated using first-principles calculations. Surface energies of 6H–SiC(10ˉ10)(case I, case II, and case III) are firstly studied and the surface calculation results show that case II and case III are more stable than case I. Then, the adhesion energies, fracture toughness values, interfacial energies, densities of states, and electronic structures of Si(220)/6H–SiC(10ˉ10) interfaces for three stacking models(AM, BM, and CM) are calculated. The CM model has the highest adhesion energy and the lowest interfacial energy, suggesting that the CM is stronger and more thermodynamically stable than AM and BM. Densities of states and the total charge densities give evidence that interfacial bonding is formed at the interface and that Si–Si and Si–C are induced due to the hybridization of C-2p and Si-3p. Moreover, the Si–C is much stronger than Si–Si at the interface,implying that the contribution of the interfacial bonding mainly comes from Si–C rather than Si–Si.     

Charge trapping behavior and its origin in Al_2O_3/SiC MIS system

Charge trapping behavior and its origin in Al2O3/SiC MOS structure are investigated by analyzing the capacitance–voltage(C–V) hysteresis and the chemical composition of the interface. The C–V hysteresis is measured as a function of oxide thickness series for an Al2O3/SiC MIS capacitor. The distribution of the trapped charges, extracted from the C–V curves, is found to mainly follow a sheet charge model rather than a bulk charge model. Therefore, the electron injection phenomenon is evaluated by using linear fitting. It is found that most of the trapped charges are not distributed exactly at the interface but are located in the bulk of the Al2O3 layers, especially close to the border. Furthermore, there is no detectable oxide interface layer in the x-ray photoelectron spectroscope(XPS) and transmission electron microscope(TEM)measurements. In addition, Rutherford back scattering(RBS) analysis shows that the width of the Al2O3/SiC interface is less than 1 nm. It could be concluded that the charge trapping sites in Al2O3/SiC structure might mainly originate from the border traps in Al2O3 film rather than the interface traps in the interfacial transition layer.     

Potential energy surfaces of ozone in the ground state

Equilibrium parameters of ozone, such as equilibrium geometry structure parameters, force constants and dissociation energy are presented by CBS-Q ab initio calculations. The calculated equilibrium geometry structure parameters and energy are in agreement with the corresponding experimental values. The potential energy function of ozone with a C2v symmetry in the ground state is described by the simplified Sorbie-Murrell many-body expansion potential function according to the ozone molecule symmetry. The contour of bond stretching vibration potential of an O3 in the ground state, with a bond angle （θ） fixed, and the contour of O3 potential for O rotating around O1-O （R1）, with O1-O bond length taken as the one at equilibrium, are plotted. Moreover, the potentials are analysed.     

Molecular Dynamics Simulations of the Interface between Porous and Fused Silica

Molecular dynamics simulations are performed to gain insights into the structural and vibrational properties of interface between porous and fused silica.The Si–O bonds formed in the interface exhibit the same lengths as the bulk material, whereas the coordination defects in the interface are at an intermediate level as compared with the dense and porous structures.Clustered bonds are identified from the interface, which are associated with the reorganization of the silica surface.The bond angle distributions show that the O–Si–O bond angles keep the average value of 109°, whereas the Si–O–Si angles of the interface present in a similar manner to those in porous silica.Despite the slight structural differences, similarities in the vibrations are observed, which could further demonstrate the stability of porous silica films coated on the fused silica.     

Effect of ultrathin GeO_x interfacial layer formed by thermal oxidation on Al_2O_3 capped Ge

We propose a modified thermal oxidation method in which an Al2O3 capping layer is used as an oxygen blocking layer （OBL） to form an ultrathin GeOx interracial layer, and obtain a superior Al2O3/GeOx/Ge gate stack. The GeOx interfacial layer is formed in oxidation reaction by oxygen passing through the Al2O3 OBL, in which theAl2O3 layer could restrain the oxygen diffusion and suppress the GeO desorption during thermal treatment. The thickness of the GeOx interfacial layer would dramatically decrease as the thickness of Al2O3 OBL increases, which is beneficial to achieving an ultrathin GeOx interfacial layer to satisfy the demand for small equivalent oxide thickness （EOT）. In addition, the thickness of the GeOx interfacial layer has little influence on the passivation effect of the Al2O3/Ge interface. Ge （100） p-channel metal- oxide-semiconductor field-effect transistors （pMOSFETs） using the Al2O3/GeOx/Ge gate stacks exhibit excellent electrical characteristics; that is, a drain current on-off （Ionloft） ratio of above 1 104, a subthreshold slope of - 120 mV/dec, and a peak hole mobility of 265 cm2/V.s are achieved.     

Calculation and analysis of the number of return photons from sodium laser beacon excited by the long pulse laser with circular polarization

The number of return photons from sodium laser beacon（SLB） greatly suffers down-pumping, recoil, and geomagnetic field when the long pulse laser with circular polarization interacts with sodium atoms in the mesosphere. Considering recoil and down-pumping effects on the number of return photons from SLB, the spontaneous radiation rates are obtained by numerical computations and fittings. Furthermore, combining with the geomagnetic field effects, a new expression is achieved for calculating the number of return photons. By using this expression and considering the stochastic distribution of laser intensity in the mesosphere under different turbulence models for atmosphere, the number of return photons excited by the narrow-band single mode laser and that by the narrow-band three-mode laser are respectively calculated. The results show that the narrow-band three-mode laser with a specific spectrum structure has a higher spontaneous radiation rate and more return photons than a narrow-band single mode laser. Of note, the effect of the atmospheric turbulence on the number of return photons is remarkable. Calculation results indicate that the number of return photons under the HV5/7 model for atmospheric turbulence is much higher than that under the Greenwood and Mod HV models.     

Effects of N doping on photoelectric properties of along different directions of ZnO bulk and nanotube

The electronic structures and optical properties of N-doped Zn O bulks and nanotubes are investigated using the firstprinciples density functional method. The calculated results show that the main optical parameters of Zn O bulks are isotropic（especially in the high frequency region）, while Zn O nanotubes exhibit anisotropic optical properties. N doping results show that Zn O bulks and nanotubes present more obvious anisotropies in the low-frequency region. Thereinto, the optical parameters of N-doped Zn O bulks along the [100] direction are greater than those along the [001] direction, while for N-doped nanotubes, the variable quantities of optical parameters along the [100] direction are less than those along the[001] direction. In addition, refractive indexes, electrical conductivities, dielectric constants, and absorption coefficients of Zn O bulks and nanotubes each contain an obvious spectral band in the deep ultraviolet（UV）（100 nm～ 300 nm）. For each of N-doped Zn O bulks and nanotubes, a spectral peak appears in the UV and visible light region, showing that N doping can broaden the application scope of the optical properties of Zn O.     

Relativistic effect of pseudospin symmetry and tensor coupling on the Mie-type potential via Laplace transformation method

A relativistic Mie-type potential for spin-1/2 particles is studied. The Dirac Hamiltonian contains a scalar S（r） and a vector V（r） Mie-type potential in the radial coordinates, as well as a tensor potential U（r） in the form of Coulomb potential. In the pseudospin（p-spin） symmetry setting Σ = Cps and Δ = V（r）, an analytical solution for exact bound states of the corresponding Dirac equation is found. The eigenenergies and normalized wave functions are presented and particular cases are discussed with any arbitrary spin–orbit coupling number κ. Special attention is devoted to the caseΣ = 0 for which p-spin symmetry is exact. The Laplace transform approach（LTA） is used in our calculations. Some numerical results are obtained and compared with those of other methods.     

A spherical higher-order finite-difference time-domain algorithm with perfectly matched layer

A higher-order finite-difference time-domain（HO-FDTD） in the spherical coordinate is presented in this paper. The stability and dispersion properties of the proposed scheme are investigated and an air-filled spherical resonator is modeled in order to demonstrate the advantage of this scheme over the finite-difference time-domain（FDTD） and the multiresolution time-domain（MRTD） schemes with respect to memory requirements and CPU time. Moreover, the Berenger＇s perfectly matched layer（PML） is derived for the spherical HO-FDTD grids, and the numerical results validate the efficiency of the PML.     

Exact Solutions and Invariant Sets to General Reaction-Diffusion Equation

In this paper, we introduce new invariant sets, and the invariant sets and exact solutions to general reactiondiffusion equation are discussed. It is shown that there exist a class of exact solutions to the equations that belong to the invariant sets.     

Solitary Solution of Discrete mKdV Equation by Homotopy Analysis Method

In this paper, we apply homotopy analysis method to solve discrete mKdV equation and successfully obtain the bell-shaped solitary solution to mKdV equation. Comparison between our solution and the exact solution shows that homotopy analysis method is effective and validity in solving hybrid nonlinear problems, including solitary solution of difference-differential equation.     

A New Type of Conserved Quantity Deduced from Mei Symmetry for Relativistic Mechanical System in Phase Space

In this paper, a new type of conserved quantity indirectly deduced from the Mei symmetry for relativistic mechanical system in phase space is studied. The definition and the criterion of the Mei symmetry for the system are given. The condition for existence and the form of the new conserved quantity are obtained. Finally, an example is given to illustrate the application of the results.     

Raman spectrum study of graphite irradiated by swift heavy ions

Highly oriented pyrolytic graphites are irradiated with 40.5-Me V and 67.7-Me V ^112Sn-ions in a wide range of fluences： 1×10^11 ions/cm^2–1×10^14ions/cm^2. Raman spectra in the region between 1200 cm^-1 and 3500cm^-1 show that the disorder induced by Sn-ions increases with ion fluence increasing. However, for the same fluence, the amount of disorder is greater for 40.5-Me V Sn-ions than that observed for 67.7-Me V Sn-ions, even though the latter has a slightly higher value for electronic energy loss. This is explained by the ion velocity effect. Importantly, ～ 3-cm^-1frequency shift toward lower wavenumber for the D band and ～ 6-cm^-1 shift toward lower wavenumber for the 2D band are observed at a fluence of 1×10^14 ions/cm^2, which is consistent with the scenario of radiation-induced strain. The strain formation is interpreted in the context of inelastic thermal spike model, and the change of the 2D band shape at high ion fluence is explained by the accumulation of stacking faults of the graphene layers activated by radiation-induced strain around ion tracks. Moreover,the hexagonal structure around the ion tracks is observed by scanning tunneling microscopy, which confirms that the strains near the ion tracks locally cause electronic decoupling of neighboring graphene layers.     

Effect of electromagnetic disturbance on the practical QKD system in the smart grid

To improve the security of the smart grid, quantum key distribution（QKD） is an excellent choice. The rapid fluctuations on the power aerial optical cable and electromagnetic disturbance in substations are two main challenges for implementation of QKD. Due to insensitivity to birefringence of the channel, the stable phase-coding Faraday–Michelson QKD system is very practical in the smart grid. However, the electromagnetic disturbance in substations on this practical QKD system should be considered. The disturbance might change the rotation angle of the Faraday mirror, and would introduce an additional quantum bit error rate（QBER）. We derive the new fringe visibility of the system and the additional QBER from the electromagnetic disturbance. In the worst case, the average additional QBER only increases about 0.17% due to the disturbance, which is relatively small to normal QBER values. We also find the way to degrade the electromagnetic disturbance on the QKD system.     

Afterpulsing characteristics of InGaAs/InP single photon avalanche diodes

In Ga As/In P single photon avalanche diodes（SPADs） are more and more available in many research fields. They are affected by afterpulsing which leads to a poor single photon detection probability. We present an In Ga As/In P avalanche photodiode with an active quenching circuit on an application specific integrated circuit（ASIC）. It can quench the avalanche rapidly and then reduce the afterpulse rate. Also this quenching circuit can operate in both free-running and gated modes.Furthermore, a new technique is introduced to characterize the influence of the higher order of afterpulses, which uses a program running on a field programmable gate array（FPGA） integrated circuit.