Effect of post-thermal and optical properties annealing on the structural of ZnO thin films prepared from a polymer precursor

ZnO thin films were synthesised by a new method which uses polyvinyl alcohol （PVA） as the polymer precursor. The films are annealed at different temperatures and for different annealing times. The structural parameters, like grain size, lattice constants, optical band gap, and Urbach energy, depend on the annealing temperature and time. All the films possess tensile strain, which relaxes as the annealing temperature and time increase. The photoluminescence （PL） spectra contain only ultraviolet （UV） peaks at low temperature, but as the annealing temperature and time increase, we observe peaks at the blue and green regions with a variation in the intensities of these peaks with annealing temperature and time.     

Analysis of flatband voltage shift of metallhigh-k/Si02/Si stack based on energy band alignment of entire gate stack

A theoretical model of flatband voltage （VFB） of metal/high-k/Si02/Si stack is proposed based on band alignment of entire gate stack, i.e., the VFB is obtained by simultaneously considering band alignments of metal/high-k, high-k/SiO2 and SiO2/Si interfaces, and their interactions. Then the VFB of TiN/HfO2/SiO2/Si stack is experimentally obtained and theoretically investigated by this model. The theoretical calculations are in good agreement with the experimental results. Furthermore, both positive VFB shift of TiN/HfO2/SiO2/Si stack and Fermi level pinning are successfully interpreted and attributed to the dielectric contact induced gap states at TiN/HfO2 and HfO2/SiO2 interfaces.     

Characteristics of photonic bands generated by quadrangular multiconnected networks

In this paper, by means of the network equation and generalized dimensionless Floquet-Bloch theorem, we study the influences of the number of connected waveguide segments （NCWS） between adjacent nodes and the matching ratio of waveguide length （MRWL） on the photonic bands generated by quadrangular multiconnected networks （QMNs）, and obtain a series of formulae. It is found that multicombining networks （MCNs） and repetitive combining networks （RCNs） are equivalent to each other and they can all be simplified into the simplest fundamental combining systems. It would be useful for adjusting the number, widths, and positions of photonic bands, and would possess potential applications for the designing of all-optical devices and photonic network devices.     

Electronic and Optical Properties of Rock-Salt AIN under High Pressure via First-Principles Analysis

Electronic and optical properties of rock-salt AIN under high pressure are investigated by first -principles method based on the plane-wave basis set. Analysis of band structures suggests that the rock-salt AIN has an indirect gap of 4.53 eV, which is in good agreement with other results. By investigating the effects of pressure on the energy gap, the different movement of conduction band at X point below and above 22.5 GPa is predicted. The optical properties including dielectric function, absorption, reflectivity, and refractive index are also calculated and analyzed. It is found that the rock-salt AIN is transparent from the partially ultra-violet to the visible light area and hardly does the transparence affected by the pressure. Furthermore, the curve of optical spectrum will shift to high energy area （blue shift） with increasing pressure.     

First-principles study of orbital ordering in cubic fluoride KCrF_3

Comprehensive first-principles calculations are performed to provide insight into the intriguing physical properties of the ternary cubic fluoride KCrF3. The electronic structures exhibit a prominent dependence on the effective local Coulomb interaction parameter Ueff. The ground state of the cubic phase is a ferromagnetic （FM） half-metal with Ueff equal to 0, 2, and 4 eV, whereas the insulating A-type antiferromagnetic （A-AFM） state with concomitant homogeneous orbital ordering is more robust than the FM state for Ueff exceeding 4 eV. We propose that the origin of the orbital ordering is purely electronic when the cooperative Jahn-Teller distortions are absent in cubic KCrF3.     

Energy band structure in optical of spin-1 condensates lattices

The energy band structure of spin-1 condensates with repulsive spimindependent and either ferromagnetic or antiferromagnetic spin-dependent interactions in one-dimensional （1D） periodic optical lattices is discussed. Within the two-mode approximation, Bloch bands of spin-1 condensates are presented. The results show that the Bloch bands exhibit a complex structure as the atom density of mF = 0 hyperfine state increases： bands splitting, reversion, intersection and loop structure are excited subsequently. The complex band structure should be related to the tunneling and spin-mixing dynamics.     

Preparation and characterization of nanosized GdxBi0.95-xVO4：0.05Eu3＋ solid solution as red phosphor

A complete solid solutions with monophasic zircon-type structure of vanadates of formula GdxBio.95-xVO4：0.05Eu3＋ （x = 04）.95） are synthesized by combined method of co-precipitation and hydrothermal synthesis. Their microstructures and morphologies are characterized by X-ray powder diffraction and transmission electronic microscope, and the results show that each of all the samples has a monophasic zircon-type structure. The absorption spectrum of the prepared phosphor shows a blue-shift of the fundamental absorption band edge with increasing the gadolinium content. Under UV-light and visible-light excitation, all the prepared phosphors show the typical luminescence properties of Eu3＋ in the zircon-type structure. The emission intensity of GdxBi0.95-xVO4：0.05Eu3＋ （x = 0.55） is strongest in all samples under UV-light and visible-light excitations. Finally, the mechanisms of luminescence of Eu3＋ in the GdxBi0.95-xVO4：0.05Eu3＋ （x = 0-0.95） solid solutions are analyzed and discussed.     

Influence of different oxidants on the band alignment of HfO2 films deposited by atomic layer deposition

Based on X-ray photoelectron spectroscopy （XPS）, influences of different oxidants on band alignment of HfO2 films deposited by atomic layer deposition （ALD） are investigated in this paper. The measured valence band offset （VBO） value for H2O-based HfO2 increases from 3.17 eV to 3.32 eV after annealing, whereas the VBO value for O3-based HfO2 decreases from 3.57 eV to 3.46 eV. The research results indicate that the silicate layer changes in different ways for H2O-based and O3-based HfO2 films after the annealing process, which plays a key role in generating the internal electric field formed by the dipoles. The variations of the dipoles at the interface between the HfO2 and SiO2 after annealing may lewd the VBO values of H2O-based and O3-based HfO2 to vary in different ways, which fits with the variation of fiat band （VFB） voltage.     

Stacking stability of MoS_2 bilayer: An ab initio study

The study of the stacking stability of bilayer MoS2 is essential since a bilayer has exhibited advantages over single layer MoS2 in many aspects for nanoelectronic applications. We explored the relative stability, optimal sliding path between different stacking orders of bilayer MoS2, and （especially） the effect of inter-layer stress, by combining first-principles density functional total energy calculations and the climbing-image nudge-elastic-band （CI-NEB） method. Among five typical stacking orders, which can be categorized into two kinds （I： AA＇, AB and II： AA＇, AB＇, A＇B）, we found that stacking orders with Mo and S superposing from both layers, such as AA＇ and AB, is more stable than the others. With smaller computational efforts than potential energy profile searching, we can study the effect of inter-layer stress on the stacking stability. Under isobaric condition, the sliding barrier increases by a few eV/（uc.GPa） from AA＇ to ABt, compared to 0.1 eV/（uc.GPa） from AB to [AB]. Moreover, we found that interlayer compressive stress can help enhance the transport properties of AA＇. This study can help understand why inter-layer stress by dielectric gating materials can be an effective means to improving MoS2 on nanoelectronic applications.     

Particle-number-conserving analysis of multiquasiparticle bands in 177Lu

The experimental one-, three-, and five-quasiparticle bands in 177Lu are analyzed by the particle-number conserving （PNC） method for treating the cranked shell model with pairing interaction, in which the blocking effects are taken into account exactly. The experimental moments of inertia are reproduced very well by PNC calculations with us free parameter.     

Particle-number conserving analysis of the high-K multi-quasiparticle bands in 179Re

The experimentally observed ten rotational bands in 179Re are analyzed with the particle-number conserving method for treating the cranked shell model with pairing interaction, in which the blocking effects are taken into account exactly. The experimental moments of inertia of these bands are reproduced quite well by our calculations with no free parameter and the deformation driving effects are discussed. The bandhead energies and the variation in the occupation probability of each cranked orbital are also analyzed.     

Tight-binding study of quantum transport in nanoscale GaAs Schottky MOSFET

This paper explores the band structure effect to elucidate the feasibility of an ultra-scaled GaAs Schottky MOSFET (SBFET) in a nanoscale regime. We have employed a 20-band sp3d5s* tight-binding (TB) approach to compute E K dispersion. The considerable difference between the extracted effective masses from the TB approach and bulk values implies that quantum confinement affects the device performance. Beside high injection velocity, the ultra-scaled GaAs SBFET suffers from a low conduction band DOS in the Γ valley that results in serious degradation of the gate capacitance. Quantum confinement also results in an increment of the effective Schottky barrier height (SBH). Enhanced Schottky barriers form a double barrier potential well along the channel that leads to resonant tunneling and alters the normal operation of the SBFET. Major factors that may lead to resonant tunneling are investigated. Resonant tunneling occurs at low temperatures and low drain voltages, and gradually diminishes as the channel thickness and the gate length scale down. Accordingly, the GaAs (100) SBFET has poor ballistic performance in nanoscale regime.     

Band structures of Se and Se

Band structures of ⁷⁶Se and ⁷⁸Se have been studied with the ^74,76Ge(, 2nγ)^76,78Se reactions by using a variety of in-beam γ-techniques : γ-ray singles spectra, γ-ray excitation functions, γ-γ-t coincidences, γ-ray angular distributions and γ-ray linear polarizations.

Spins and parities have been assigned uniquely for many new levels in ⁷⁶Se and ⁷⁸Se and four bands have been identified in both nuclei: (i) the ground-state band, (ii) a positive-parity ΔJ = 1 band built on the second 2⁺ state (γ-vibrational band), (iii) a negative-parity Δ J = 2 band built on the 3⁻ state (octupole band) and (iv) a ΔJ = 2 band built on the high-lying J = 4 state. In addition, the second 8 ⁺ and 10⁺ states, which are possibly the lowest members of a band, have been found in both nuclei.

Systematics of the band structures obtained are discussed. Level energies of the band members and B(E2) ratios for some of the inter-band transitions between γ- and ground-state bands have been calculated with the proton-neutron interacting boson model IBM-2 and a reasonable agreement with the present data has been obtained.     

Physical Properties of III-Antiminodes -- a First Principles Study

A comprehensive first principles study of III-Antimonide binary compounds is hardly found in literature. We report a broad study of structural and electronic properties of boron antimonide （BSb）, aluminium antimonide （AlSb）, gallium antimonide （GaSb） and indium antimonide （InSb） in zineblende phase based on density functional theory （DFT）. Our calculations are based on Full-PotentiM Lineaxized Augmented Plane wave plus local orbitals （FP- L（APWq-lo）） method. Different forms of exchange-correlation energy functional and corresponding potential are employed for structural and electronic properties. Our computed results for lattice parameters, bulk moduli, their pressure derivatives, and cohesive energy are consistent with the available experimental data. Boron antimonide is found to be the hardest compound of this group. For band structure calculations, in addition to LDA and GGA, we used GGA-EV, an approximation employed by Engel and Vosko. The band gap results with GGA-EV are of significant improvement over the earlier work.     

Frequency in Middle of Magnon Band Gap in a Layered Ferromagnetic Superlattice

The frequency in middle of magnon energy band in a five-layer ferromagnetic superlattice is studied by using the linear spin-wave approach and Green＇s function technique. It is found that four energy gaps and corresponding four frequencie in middle of energy gaps exist in the magnon band along Kx direction perpendicular to the superlattice plane. The spin quantum numbers and the interlayer exchange couplings all affect the four frequencies in middle of the energy gaps. When all interlayer exchange couplings are same, the effect of spin quantum numbers on the frequency wg1 in middle of the energy gap Δw12 is complicated, and the frequency wg1 depends on the match of spin quantum numbers in each layer. Meanwhile, the frequencies wg2, wg3, and wg4 in middle of other energy gaps increase monotonously with increasing spin quantum numbers. When the spin quantum numbers in each layer are same, the frequencies wg1, wg2, wg3, and wg4 all increase monotonously with increasing interlayer exchange couplings.     

Nuclear structure around 80Zr

Recent years have witnessed intense activity concerning the study of nuclei with equal numbers of neutrons and protons （N = Z）. Exotic properties have been exhibited in the N = Z nuclei, especially in those with atomic masses around 80. In the present paper, the projected shell model（PSM）together with a relativistic Hartree-Bogoliubov （RHB） theory is used to study the nuclear structure near the N = Z line in the mass A ≈ 80 region. For three Zr isotopes 80,82,84Zr, the projected potential energy surfaces and ground state bands are calculated. It is shown that shape coexistence occurs in all of these nuclei. Moreover, we find that the residual neutron-proton interaction strongly affects the ground state band of 80Zr; however, it slightly modifies those of 82Zr and 84Zr.     

Ba2SiO4:Ce3+,Mn2+荧光粉的制备与光谱性质

用高温固相反应法合成了Ba₂SiO₄:xCe³⁺,yMn²⁺(x=0~0.2, y=0~0.15)荧光粉,研究了荧光粉的晶体结构和发光性质。在紫外光激发下,Ba₂SiO₄:xCe³⁺的发射光谱为位于384 nm附近的宽带。Ba₂SiO₄:Mn²⁺样品的发射光谱位于376 nm的宽带较强,红光发射极弱。在Ce³⁺和Mn²⁺共掺的Ba₂SiO₄:xCe³⁺,yMn²⁺样品中,位于606 nm附近的红光发射较强,来源于Mn²⁺的⁴T₁(⁴G)-⁶A₁(⁶S)跃迁。这说明Ce³⁺离子将部分能量传递给了Mn²⁺离子,有效地敏化了Mn²⁺离子的发光。当Ce³⁺的摩尔分数为0.2、Mn²⁺的摩尔分数为0.075时,Ba₂SiO₄:xCe³⁺,yMn²⁺荧光粉位于606 nm的Mn²⁺的发射峰最强。     

Alpha:2n:alpha molecular band in 10Be

The 10.15 MeV resonance in 10Be has been probed via resonant 6He+4He elastic scattering. It is demonstrated that it is the Jpi=4+ member of a rotational band built on the 6.18 MeV 0+ state. A Gammaalpha of 0.10-0.13 MeV and Gammaalpha/Gamma=0.35-0.46 were deduced. The corresponding reduced alpha width, gamma2alpha, indicates one of the largest alpha-cluster spectroscopic factors known. The deformation of the band, including the 7.54 MeV, 2+ member, is large (h2/2I=200 keV). Such a deformation and the significant degree of clusterization signals a well-developed alpha:2n:alpha molecular structure.     

Synthesis,structure, optical,and electric properties of Ce-doped CuInTe_2 compound

Ce-doped Cu In Te2（CICT） semiconducting compounds are successfully synthesized. The phase structures, optical,and electric properties are investigated using powder X-ray diffraction（XRD）, field emission scanning electron microscopy（FESEM）, X-ray photoelectron spectrometer（XPS）, Raman spectrometer, ultraviolet and visible spectrophotometer（UVVis）, and a standard four-probe method. Cu In1-xCex Te2 crystallizes into a tetragonal structure with predominant orientation along the [112] direction. The lattice parameters are a = 6.190（6） A–6.193（0） A and c = 12.406（5） A–12.409（5） A. Ce prefers to occupy the 4b crystal position. According to the analysis of XPS spectra, Ce shows the mixture of valences 4＋and 3＋. Raman spectra reveal that the photon vibrating model in the CICT follows A1 mode in a wavenumber range of123 cm^-1–128 cm^-1. UV-Vis spectra show that the band gap Eg values before and after 0.1 mole Ce doped into Cu In Te2 are 1.28 e V and 1.16 e V, respectively. It might be due to the mixture of valences for Ce. Ce doped into Cu In Te2 still shows the semiconductor characteristics.     

Optical absorption of the VOH center in MgO

An optical absorption band which peaks at 2.21 eV at room temperature has been assigned to the V_OH center in MgO, a linear defect consisting of the array O⁺ [=] HO⁺, where only deviations from the normal site charge are shown. This band is very similar to that of the V⁻ center. The relative oscillator strengths of the transitions is estimated to be f(V_OH)/f(V⁻) = 0.70 ± 0.1.