Stabilization of a complex perovskite superstructure under ambient conditions: Influence of cation composition and ordering, and evaluation as an SOFC cathode

Ba1.6Ca2.3Y1.1Fe5O13 is an Fe3+ oxide adopting a complex perovskite superstructure, which is an ordered intergrowth between the Ca2Fe2O5 and YBa2Fe3O8 structures featuring octahedral, square pyramidal, and tetrahedral B sites and three distinct A site environments. The distribution of A site cations was evaluated by combined neutron and X-ray powder diffraction. Consistent with the Fe3+ charge state, the material is an antiferromagnetic insulator with a Néel temperature of 480-485 °C and has a relatively low d.c. conductivity of 2.06 S cm-1 at 700 °C. The observed area specific resistance in symmetrical cell cathodes with the samarium-doped ceria electrolyte is 0.87 Ω cm2 at 700 °C, consistent with the square pyramidal Fe3+ layer favoring oxide ion formation and mobility in the oxygen reduction reaction. Density functional theory calculations reveal factors favoring the observed cation ordering and its influence on the electronic structure, in particular the frontier occupied and unoccupied electronic states. © 2010 American Chemical Society.

Spin-orbit splitting of a hydrogenic donor impurity in GaAs/GaAlAs quantum wells

The electronic states of a hydrogenic donor impurity in GaAs/GaAlAs quantum wells are investigated theoretically in the framework of effective-mass envelope function theory, including the effect of Rashba spin-orbit coupling. The splits of electron energy levels are calculated. The results show that (1) the split energy of the excited state is larger than that of the ground state; (2) the split energy peak appears as the GaAs well width increases from zero; and (3) the maximum split energy reaches about 1.6 meV. Our results are useful for the application of Rashba spin-orbit coupling to photoelectric devices. (c) 2008 American Institute of Physics.

Nitrogen defects and ferromagnetism in Cr-doped dilute magnetic semiconductor AlN from first principles

High Curie temperature of 900 K has been reported in Cr-doped AlN diluted magnetic semiconductors prepared by various methods, which is exciting for spintronic applications. It is believed that N defects play important roles in achieving the high-temperature ferromagnetism in good samples. Motivated by these experimental advances, we use a full-potential density-functional-theory method and supercell approach to investigate N defects and their effects on ferromagnetism of (Al,Cr)N with N vacancies (V-N). We investigate the structural and electronic properties of V-N, single Cr atom, Cr-Cr atom pairs, Cr-V-N pairs, and so on. In each case, the most stable structure is obtained by comparing different atomic configurations optimized in terms of the total energy and the force on every atom, and then it is used to calculate the defect formation energy and study the electronic structures. Our total-energy calculations show that the nearest substitutional Cr-Cr pair with the two spins in parallel is the most favorable and the nearest Cr-V-N pair makes a stable complex. Our formation energies indicate that V-N regions can be formed spontaneously under N-poor condition because the minimal V-N formation energy equals -0.23 eV or Cr-doped regions with high enough concentrations can be formed under N-rich condition because the Cr formation energy equals 0.04 eV, and hence real Cr-doped AlN samples are formed by forming some Cr-doped regions and separated V-N regions and through subsequent atomic relaxation during annealing. Both of the single Cr atom and the N vacancy create filled electronic states in the semiconductor gap of AlN. N vacancies enhance the ferromagnetism by adding mu(B) to the Cr moment each but reduce the ferromagnetic exchange constants between the spins in the nearest Cr-Cr pairs. These calculated results are in agreement with experimental observations and facts of real Cr-doped AlN samples and their synthesis. Our first-principles results are useful to elucidate the mechanism for the ferromagnetism and to explore high-performance Cr-doped AlN diluted magnetic semiconductors.

Photo-capacitance response of internal tunnelling coupling in quantum-dot-imbedded heterostructures under selective photo-excitation

Under selective photo-excitation, the capacitance response of internal tunnelling coupling in quantum-dots-imbedded heterostructures is studied to clarify the electronic states and the number densities of electrons filling in the quantum dots (QDs). The random nature for both optical transitions and the filling in a QD assembly makes highly resolved capacitance peaks appear in the C-V characteristic after turning off the photo-excitation.

Self-consistent analysis of double-delta-doped InAlAs/InGaAs/InP HEMTs

We have carried out a theoretical study of double-delta-doped InAlAs/InGaAs/InP high electron mobility transistor (HEMT) by means of the finite differential method. The electronic states in the quantum well of the HEMT are calculated self-consistently. Instead of boundary conditions, initial conditions are used to solve the Poisson equation. The concentration of two-dimensional electron gas (2DEG) and its distribution in the HEMT have been obtained. By changing the doping density of upper and lower impurity layers we find that the 2DEG concentration confined in the channel is greatly affected by these two doping layers. But the electrons depleted by the Schottky contact are hardly affected by the lower impurity layer. It is only related to the doping density of upper impurity layer. This means that we can deal with the doping concentrations of the two impurity layers and optimize them separately. Considering the sheet concentration and the mobility of the electrons in the channel, the optimized doping densities are found to be 5 x 10(12) and 3 x 10(12) cm(-2) for the upper and lower impurity layers, respectively, in the double-delta-doped InAlAs/InGaAs/InP HEMTs.

Photovoltage and luminescence study of stacked InAs/GaAs self-organized quantum dots

The ground and excited state excitonic transitions of stacked InAs self-organized quantum dots (QDs) in a laser diode structure are studied. The interband absorption transitions of QDs are investigated by non-destructive PV spectra, indicating that the strongest absorption is related to the excited states with a high density and coincides with the photon energy of lasing emission. The temperature and excitation (electric injection) intensity dependences of photoluminescence and electroluminescence indicate the influence of state filling effect on the luminescence of threefold stacked QDs. The results indicate that different coupling channels exist between electronic states in both vertical and lateral directions.

A novel line-order of InAs quantum dots on GaAs

A novel line-order of InAs quantum dots (QDs) along the [1, 1, 0] direction on GaAs substrate has been prepared by self-organized growth. After 2.5 monolayer InAs deposition, QDs in the first layer of multi-layer samples started to gather in a line. Owing to the action of strong stress between layers, almost all the dots of the fourth layer gathered in lines. The dots lining up tightly are actually one-dimensional superlattice of QDs, of which the density of electronic states is different from that of isolated QDs or quantum wires. The photoluminescence spectra of our multi-layer QD sample exhibited a feature of very broad band so that it is suitable for the active medium of super luminescent diode. The reason of dots lining up is attributed to the hill-and-valley structure of the buffer, anisotropy and different diffusion rates in the different directions on the buffer and strong stress between QD layers. (C) 2002 Published by Elsevier Science B. V.

Quantum confinement effect in silicon quantum-well layers

The electronic states and optical transition properties of silicon quantum-well layers embedded by SiO2 layers are studied by the empirical pseudopotential homojunction model. The energy bands, wave functions, and the optical transition matrix elements are obtained for layers of thickness from 1 to 6 nm, and three oriented directions (001), (110), and (111). It is found that for Si layers in the (001) direction the energy gap is pseudodirect, for these in the (111) direction the energy gap is indirect, while for those in the (110) direction the energy gap is pseudodirect or indirect for a thickness smaller or larger than 3 nm, respectively. The optical transition matrix elements are smaller than that of diner transition, and increase with decreasing layer thickness. When the thickness of a layer is smaller than 2 nm, the Si QW layers have larger transition matrix elements. It is caused by mixing of bulk X states with the Gamma(1) state. The calculated results are compared with experimental results.

The second dissociation threshold bound levels of hydrogen molecule

The near-threshold highly bound states of all three stable isotopic variants of molecular hydrogen have been studied. Numerous perturbations and unexpected transitions are observed as far as 1cm(-1) just below the second dissociation threshold. This complex structure may arise from a combination of nonadiabatic coupling between B, B', C electronic states, perturbations due to. ne and hyperfine interactions, and strong shape resonances. The perturbed near-threshold states and vibrational continuum exhibit finegrained structure, differing greatly between isotopes because of varying nonadiabatic coupling.

INVESTIGATION OF POROUS SILICON BY SCANNING-TUNNELING-MICROSCOPY AND ATOMIC-FORCE MICROSCOPY

The size and distribution of surface features of porous silicon layers have been investigated by scanning tunneling and atomic force microscopy. Pores and hillocks down to 1-2 nm size were observed, with their shape and distribution on the sample surface being influenced by crystallographic effects. The local density of electronic states show a strong increase above 2 eV, in agreement with recent theoretical predictions.

ELECTRIC-FIELD-INDUCED EXCITON-LINEWIDTH BROADENING IN SHORT-PERIOD GAAS/GAXAL1-XAS SUPERLATTICES

We have investigated the Wannier-Stark effect in GaAs/GaAl1-xAs superlattices under electric fields by photocurrent spectroscopy measurements in the range of temperatures 10-300 K. The linewidth of the Oh Stark-ladder exciton was found to increase significantly along with an increase in peak intensity when the electric field increases. We present a mechanism based on an enhanced interface roughness scattering of electronic states due to Wannier-Stark localization in order to explain this increased broadening with electric field. This electric-field-related scattering mechanism will weaken the negative differential conductance effects in superlattices predicted by Esaki and Tsu.

PHYSICAL BEHAVIOR OF RUTHENIUM IN SILICON

We report the physical behavior of Ru atom in silicon in this paper. Two energy levels E(0.58) and H(0.34) were observed. The pure substitutional Ru in silicon was responsible for the H(0.34), and the E(0.58) was introduced by a complex of a Ru atom and a vacancy (or vacancies). By use of scattered wave-X-alpha (SW-X-alpha) cluster method the theoretical calculation of electronic states for substitutional Ru atom in silicon has been performed. The results obtained were compared with those of experimental measurements.

Quantum confinement effect in thin quantum wires

The electronic states and optical transition properties of three semiconductor wires Si? GaAs, and ZnSe are studied by the empirical pseudopotential homojunction model. The energy levels, wave functions, optical transition matrix elements, and lifetimes are obtained for wires of square cross section with width from 2 to 5 (root 2a/2), where a is the lattice constant. It is found that these three kinds of wires have different quantum confinement properties. For Si wires, the energy gap is pseudodirect, and the wave function of the electronic ground state consists mainly of four bulk Delta states. The optical transition matrix elements are much smaller than that of a direct transition, and increase with decreasing wire width. Where the width of wire is 7.7 Angstrom, the Si wire changes from an indirect energy gap to a direct energy gap due to mixing of the bulk Gamma(15) state. For GaAs wires. the energy gap is also pseudodirect in the width range considered, but the optical transition matrix elements are larger than those of Si wires by two orders of magnitude for the same width. However, there is no transfer to a direct energy gap as the wire width decreases. For ZnSe wires, the energy gap is always direct, and the optical transition matrix elements are comparable to those of the direct energy gap bulk semiconductors. They decrease with decreasing wire width due to mixing of the bulk Gamma(1) state with other states. All quantum confinement properties are discussed and explained by our theoretical model and the semiconductor energy band structures derived. The calculated lifetimes of the Si wire, and the positions of photoluminescence peaks, are in good agreement with experimental results.

The role of hydrogen in semi-insulating INP

Complexes of vacancy at indium site with one to four hydrogen atoms and isolated hydrogen or hydrogen dimer and other infrared absorption lines, tentatively be assigned to hydrogen related defects were investigated by FTIR. Hydrogen cam passivate imperfections, thereby eliminating detrimental electronic states from the energy bandgap. Incorporated hydrogen can introduce extended defects and generate electrically-active defects. Hydrogen also can acts as an actuator for creating of antistructure defects. Isolated hydrogen related defects(e.. H-2*) may play an important role in the conversion of the annealed wafers from semiconducting to the semi-insulating behavior. H-2* may be a deep donor, whose energy level is very near the iron deep acceptor level in the energy gap.

Photovoltage and luminescence study of stacked InAs/GaAs self-organized quantum dots

The ground and excited state excitonic transitions of stacked InAs self-organized quantum dots (QDs) in a laser diode structure are studied. The interband absorption transitions of QDs are investigated by non-destructive PV spectra, indicating that the strongest absorption is related to the excited states with a high density and coincides with the photon energy of lasing emission. The temperature and excitation (electric injection) intensity dependences of photoluminescence and electroluminescence indicate the influence of state filling effect on the luminescence of threefold stacked QDs. The results indicate that different coupling channels exist between electronic states in both vertical and lateral directions.