Electronic structure of CuClxBr1 − x,CuClxI1 − xand CuBrxI1 − xalloys

In this work, the electronic structure and disorder effects in copper halides alloys are studied by means of the full potential linearized augmented plane wave (FLAPW) method. The calculated bowing parameter shows that the main contribution is due to the relaxation effects, though the charge transfer remains relatively significant, while the volume deformation contribution is negligible. The total bowing is found to be small in the three studied alloys. Results agree well with experimental and available theoretical works.     

Excitonic magnetic polaron dynamics of MBE grown CdTe/Cd1 − xMnxTe,Cd1 − xMnxTe/Cd1 − vMgyTe single quantum wells in magneti fields

Excitonic lifetimes in Cd_1 − xMn_Ue2Te, Cd_1 − xMg_xTe epilayers and CdTe/Cd_1 − xMn_xTe, Cd_1 − xMn_xTe/Cd_1 − vMg_yTe single quantum wells with different well widths and Mn, Mg compositions are investigated. The excitonic lifetimes are found to reduce drastically by applying external magnetic fields to samples with giant Zeeman splittings. The observed phenomenon is interpreted in terms of the PL decay time contribution from the long-life dark excitons which can convert to excitons for recombinations by a spin-flip process. We attribute the lifetime reduction to the depletion of dark excitons due to their crossing over the exciton energies for dipole allowed transitions in magnetic fields.     

Modification of B-site doping of perovskite LaxSr1 − xFe1 − y−zCoyCrzO3 − δ oxide by Mg2+ ion

Co-doping B-site of perovskite oxide La_xSr_1 ? xCo_yFe_1 ? yO_3 ? δ (LSCFO) with Cr⁶⁺ and Mg²⁺ ions has been attempted in this research for revamping chemical stability and oxygen ionic conductivity of this mixed conducting oxide. It is known that partial substitution for B-site cations of LSCFO by Cr gives rise to a significant improvement on chemical and thermal stability of the perovskite oxide. On the basis of this doped structure, introduction of an immaterial dose of Mg²⁺ ion into its B-site results in a microstructure consisting of smaller grains with higher density than its precursor. Furthermore, the resulting perovskite oxide La_0.19Sr_0.8Fe_0.69Co_0.1Cr_0.2 Mg_0.01O_3 ? δ (LSFCCMO) displays higher O^2? conductivity than the solely Cr-doped LSCFO besides the improved chemical stability against reduction in 5% CH₄/He stream at 850 °C. A detailed examination of the oxidation states of B-site transition metal ions by XPS has also been conducted as a part of structural characterizations of LSFCCMO. The assessment of relative O^2? conductivity shows that the grain boundary area plays a more important role than the bulk phase in facilitating ion transport, but with comparable boundary areas the higher densification level is favorable.     

Effect of Eu dopant concentration in SrCe1 − xEuxO3 − δ on ambipolar conductivity

The europium dopant concentration in strontium cerate was studied to achieve maximum hydrogen permeation. In order to determine high ambipolar conductivity, total conductivity and open circuit potential measurements were performed. Among the three different compositions of Eu-doped SrCe_1 ? xEu_xO_3 ? δ (x = 0.1, 0.15 and 0.2) studied, SrCe_0.9Eu_0.1O_3 ? δ showed highest total conductivity between 600 °C and 900 °C. However, transference number measurements showed increasing electronic conductivity with increasing dopant concentration and a stronger temperature dependence for electronic conduction. Therefore, the highest ambipolar conductivity was obtained over the compositional range from SrCe_0.85Eu_0.15O_3 ? δ to SrCe_0.8Eu_0.2O_3 ? δ depending on temperature. Finally, the hydrogen permeation flux was calculated based on the ambipolar conductivity and compared with experimental results.     

Band offsets and properties ofSi1 − xGex/Si material systems

Following the upsurge in the study ofSi_1 − xGe_x /Si material systems for high-speed applications, we calculate the band offsets using reformulated tight-binding methods. The calculated value of 0.78 eV for the valence band offset (VBO) of pure substances is in excellent agreement with recent experimental measurements. The VBO for alloy interfaces is 0.78 x. We apply the VBO and conduction band offsets (CBO) to shift in photoluminescence and electron confinement in microstructures respectively. The calculated VBO is strongly dependent on the precursor flux ratio.     

Band structure of a cylindrical GaAs/AlxGa1 − xAs superwire

We investigate the existence of a band structure in GaAs/Al_xGa_1 − xsuperlattices with cylindrical symmetry, namely GaAs/Al_xGa_1 − xAs cylindrical superwires. These systems consists of a large number of concentric GaAs and Al_xGa_1 − xAs alternate cylindrical shells around a central GaAs cylindrical wire. Despite the radial configuration (that breaks the translational symmetry) and the electron confinement in the central three-dimensional well, a band structure can emerge depending on the number and thickness of the cylindrical shells.     

Exciton relaxation in Ga1 − xInxAs/GaAs self-organized quantum dots

The exciton dynamics in Ga_1 − xIn_xAs/GaAs self-organized quantum dots grown on GaAs (111)B substrates are studied by the time-resolved photoluminescence (PL). We have found the intra-dot exciton relaxation by the reduction of the linewidth and peak energy and also by the energy-dependent PL rise time in the transient PL spectra. Compared with the energy relaxation in the reference quantum wells, we have confirmed that the exciton relaxation in three-dimensionally confined quantum dots is slower than in the quantum wells.     

Intersubband transitions in strained Si/Si1 − xGex/Si quantum wells

The energy subbands in pseudomorphic p-type Si/Si_1 − xGe_x /Si quantum wells are calculated within the multiband effective-mass approximation that describes the heavy, light and split-off hole valence bands. We examine the intersubband transitions in this system and the selection rules are obtained for a light polarization vector parallel or perpendicular to the growth direction. Comparison is made with other theories and experiment.     

Predictions of the bonding properties inCd1 − xZnxTe

The electronic, optical and elastic properties of the ternary II–VI semiconductor alloys Cd_1 − x Zn _xTe are calculated by thesp³s ^*  semi-empirical tight-binding theory and the bond-orbital model. We found a nonlinear decrease of the transverse effective charge and refractive index and a nonlinear increase of the bandgap and elastic constants with increasing Zn composition x. For all these behaviours, the corresponding bowing factors are predicted. The results are compared with previous theoretical estimates and experiments.     

The effect of compositional disorder on electronic band structure in GaxIn1 − xAsySb1 − yalloys lattice matched to GaSb

A pseudopotential formalism coupled with the virtual crystal approximation are applied to study the effect of compositional disorder upon electronic band structure of cubic Ga_xIn_1 − xAs_ySb_1 − yquarternary alloys lattice matched to GaSb. The effects of compositional variations are properly included in the calculations. Our theoretical results show that the compositional disorder plays an important role in the determination of the energy band structure of Ga_xIn_1 − xAs_ySb_1 − y/GaSb and that the bowing parameter is dominated by the group V-anion-based sublattice. Moreover, the absorption at the fundamental optical gaps is found to be direct within a whole range of the x composition.     

Exciton binding energies in GaN/AlxGa1 − xN pseudomorphic quantum wells

Interband transitions of pseudomorphic GaN/Al_xGa_1 − xN quantum wells are analysed theoretically with respect to the piezoelectric field utilizing a 6  ×  6 Rashba–Sheka–Pikus (RSP) Hamiltonian. Band structure modifications due to the built-in Stark effect explain a shift of the emission peak in GaN/Al_0.15Ga_0.85N of up to 400 meV. Quantum well exciton binding energies are calculated by the variational method and are discussed in terms of spatial separation of electrons and holes by the built-in electric field, as well as the interaction between valence subbands.     

On the superconductivity and structural properties of YBa2Cu3 − xCdxO7 − y

A series of superconducting cuprates with the nominal composition YBa₂Cu_3 − xCd_xO_7 − yand the effect of Cd substitution on Cu sites in this compound is presented. X-ray powder diffraction patterns for these cadmium cuprates with reduced diamagnetism indicate an orthorhombic unit cell like-perovskite structure for (0 ≤ x ≤ 0.15), while for higher Cd concentration, i.e.x = 1.0 the material is polyphasic. The observed superconducting transition temperature of the samples is nearly the same ([formula] K), except for (x = 1.0) whereT_cdrops to 72 K and a transition from metallic to semiconducting behavior of the normal state of the resistivity is observed. Such a decrease inT_cfor higher Cd concentration could be attributed to the presence of the green phase in this composition.     

Temperature dependence of excitonic transitions in AlxGa1 − xAs/GaAs quantum wells

The temperature dependence of excitonic transitions in double quantum well heterostructures in the temperature range of 2–300 K were investigated. A crossing between excitonic transition experimental curves as a function of temperature in quantum wells of the same thickness and different barrier height is observed. The influence of the barrier height on the temperature dependence of excitonic states in the quantum wells is analyzed.     

Pressure and compositional dependence of electric conductivity in the (Mg1 − xFex)1 − δO (x = 0.01–0.40) solid-solution

(Mg_1 ? xFe_x)_1 ? δO (x = 0.01–0.43) single crystals (~ 8 mm in diameter) were made by a melt-growth method. Electrical conductivity measurements were carried out as functions of temperature and frequency by a complex impedance method under pressure (~ 43 GPa and ~ 673 K and at 0.1 MPa and ~ 1400 K). Our experimental results show a change in charge transport mechanism in the (Mg_1 ? xFe_x)_1 ? δO solid solution at high temperature. The temperature of inflection point of the slope in Arrhenius plots depend greatly on both composition and extrinsic factors of crystals. The low-temperature conduction mechanism in (Mg_1 ? xFe_x)_1 ? δO solid solution is small polaron. Pressure effect of the electric conductivity was observed and the conductivity increased to 0.5 at log scale of S/m with increasing pressure up to 43.4 GPa. The activation energy was decreased linearly with increasing pressure. Chemical composition and homogeneity of specimen rather than pressure greatly influence the electric conductivity. The activation energy of 2.37(4) eV for the (Mg_0.99Fe_0.01)_1 ? δO solid solution might correspond to a migration enthalpy of O ions through thermally formed defects. It is proposed that a possible dominant electrical conduction mechanism in ferropericlase under the lower mantle conditions, at least in the higher temperature region, is super ionic conduction.     

Nonlinear properties in InxGa1 − xAs/GaAs multiple quantum well laser structures

In this paper we investigated nonlinear properties and lasing in In_xGa_1 − xAs/GaAs multiple quantum wells grown by metal-organic chemical vapour deposition. A systematic study, performed by high excitation photoluminescence measurements as a function of excitation intensity, allowed us to identify the minimum well width for observing stimulated emission from well states. We also determined the threshold for stimulated emission for well and barrier lasing. Radiative recombination energies are identified by using theoretical data obtained in the effective mass approximation, including boundary conditions and strain.     

Coverage dependence of glycine adsorption on the Ge(100) − 2 × 1 surface

A combination of infrared spectroscopy, X-ray photoelectron spectroscopy and density functional theory has been used to investigate the adsorption behavior of glycine at the Ge(100) ? 2 × 1 surface under ultrahigh vacuum conditions. Comparison of experimental and simulated IR spectra indicates that at 310 K, glycine adsorbs on Ge(100) ? 2 × 1 via O–H dissociation, with some fraction of the products also forming an N dative bond to a neighboring germanium atom. O–Ge dative bonding is not observed. As coverage increases, the surface concentration of the monodentate O–H dissociated adduct increases, while that of the N dative-bonded species appears constant. XPS data support and clarify the IR findings and reveal new insights, including the presence at higher coverage of a minor product that has undergone dual O–H and N–H dissociation. These findings are supported by the calculated energy diagrams, which indicate that the reaction of a glycine molecule on the Ge(100) ? 2 × 1 surface via O–H dissociation and interdimer N dative bonding is both kinetically and thermodynamically favorable and that N–H dissociation of this adduct is feasible at room temperature given incomplete thermal accommodation along the reaction pathway.     

The miscibility of CuxAg1 − xI using a Tersoff potential

Simulation methods have been used to study the miscibility ofCu_xAg_1 − xI based on a Tersoff potential. Monte Carlo calculations show that Cu_xAg_1 − xI is a complete solid solution. This result agrees well with experiments using NMR and X-ray diffractions methods. Structural, elastic and thermodynamic properties are also predicted at 0.25, 0.5 and 0.75 using molecular dynamics simulations.     

Temperature dependent dynamic of excitons in Zn1 − xCdxSe/ZnSe multiple quantum wells

The exciton dynamics in Zn_1 − xCd_xSe/ZnSe multiple quantum wells have been investigated by temperature-dependent time-resolved photoluminescence experiments. A polariton effect (leading to a linearT-dependence of the decay time τ_PL) and thermal escape of carriers from the quantum well at relatively high temperature (resulting in a decrease of τ_PLwith the temperature) are observed in samples of different stoichiometry and well.     

Well-width dependence of interface roughness scattering in GaAs/Ga1 − xAlxAs quantum wells

Well-width dependence of quantum and transport mobilities of electrons in GaAs/GaAlAs multiple quantum wells is studied for wells with widths ranging between 50 Å and 145 Å Experimental results are obtained from the amplitude analysis of the Shubnikov–de Haas (SdH) oscillations and from conventional Hall measurements at temperatures betweenT = 15 K and 4.2 K. A novel technique is employed to estimate, theoretically, the interface roughness parameters from electron quantum and transport lifetimes. The modelling is carried out for a range of layer fluctuations, width (Δ) and lateral size (Λ), as to obtain the best fit to the experimental results for individual samples. Our results indicate that the interface roughness scattering limits equal both quantum and transport mobilities at low temperatures, and that the nature of scattering by interface roughness (small or large angle) depends not only on the size and the width of the fluctuations but also on the distribution of these fluctuations within the samples. Therefore, unlike the predictions of the existing theoretical models, which assume constant values of Δ and Λ for all well widths, the well-width dependence of interface roughness scattering cannot be verified experimentally.     

Doping profile effects on modulation-doped single nonabrupt GaAs/AlxGa1 − xAs quantum wells

We study inhomogeneous doping effects on the confinement properties of modulation-doped single nonabrupt GaAs/Al_xGa_1 − xAs quantum wells. We describe the inhomogeneous doping using error function profiles, and we solve self-consistently the coupled Schrödinger (with a position dependent kinetic energy operator) and Poisson equations to obtain the electron energy levels. When the nonabrupt interfaces (spacer layer) are 10Å(100Å) wide and the presence of Si-dopant density in a 100 Å GaAs well region is only 10% of the Si-dopant density in the Al_0.3Ga_0.7As barriers, the lowest intersubband transition energy increases 37 meV in comparison with that calculated within the homogeneous doping-abrupt interface picture.