Electronic, structural, and optical properties of crystalline yttria

The electronic structure of crystalline Y2O3 is investigated by first-principles calculations within the local-density approximation (LDA) of the density-functional theory. Results are presented for the band structure, the total density of states (DOS), the atom-and orbital-resolved partial DOS. effective charges, bond order, and charge-density distributions. Partial covalent character in the Y-O bonding is shown, and the nonequivalency of the two Y sites is demonstrated. The calculated electronic structure is compared with a variety of available experimental data. The total energy of the crystal is calculated as a function of crystal volume. A bulk modulus B of 183 Gpa and a pressure coefficient B' of 4.01 are obtained, which are in good agreement with compression data. An LDA band gap of 4.54 eV at Gamma is obtained which increases with pressure at a rate of dE(g)/dP = 0.012 eV/Gpa at the equilibrium volume. Also investigated are the optical properties of Y2O3 up to a photon energy of 20 eV. The calculated complex dielectric function and electron-energy-loss function are in good agreement with experimental data. A static dielectric constant of epsilon(O)= 3.20 is obtained. It is also found that the bottom of the conduction band consists of a single band, and direct optical transition at Gamma between the top of the valence band and the bottom of the conduction band may be symmetry forbidden.

Electronic structures of wurtzite ZnO and ZnO/MgZnO quantum well

The band structures of wurtzite ZnO are calculated using the empirical pseudopotential method (EPM). The 8 parameters of the Zn and O atom pesudopotential form factors with Schluter's formula are obtained. The effective mass parameters are extracted by using k.p Hamiltonian to fit the EPM results. The calculated band edge energies (E-g, E-A, E-B, and E-C) at Gamma point are in good agreement with experimental results. The ordering of ZnO at the top of valence band is found to be A(Gamma(7))-B(Gamma(9))-C(Gamma(7)) due to a negative spin-orbit (SO) splitting. Based on the band parameters obtained, the valence hole subbands of wurzite ZnO/MgxZn1-xO tensile-strained quantum wells (QWs) with different well widths and Mg compositions are calculated using 6-band k.p method. (c) 2005 Elsevier B.V. All rights reserved.

Theoretical analysis of the bandgap for the intermixed GaInP/AlGaInP quantum wells

Compositional distribution of the quantum well and barrier after quantum well intermixing for GaInP/AlGaInP system was theoretically analyzed on the basis of atom diffusion law. With the compositional distribution result, the valence subband structure of the intermixed quantum well was calculated on the basis of 6x6 Luttinger-Kohn Hamiltonian, including spin-orbit splitting effects. TO get more accurate results in the calculation, a full 6-band problem was solved without axial approximation, which had been widely used in the Luttinger-Kohn model to simplify the computational efforts, since there was a strong warping in the GaInP valence band. At last, the bandgap energy of the intermixed quantum well was obtained and the calculation result is of much importance in the analysis of quantum well intermixing experiments.

On detection wavelength and electron-hole wave function overlap of type II InAs/In-x Ga1-x Sb superlattice infrared photodetector

In this paper, the detection wavelength and the electron-hole wave function overlap of InAs/IrxGa1-xSb type II superlattice photodetectors are numerically calculated by using the envelope function and the transfer matrix methods. The band offset is dealt with by employing the model solid theory, which already takes into account the lattice mismatch between InAs and InxGa1-xSb layers. Firstly, the detection wavelength and the wave function overlap are investigated in dependence on the InAs and InxGa1-xSb layer thicknesses, the In mole fraction, and the periodic number. The results indicate that the detection wavelength increases with increasing In mole fraction, InAs and InxGa1-xSb layer thicknesses, respectively. When increasing the periodic number, the detection wavelength first increases distinctly for small periodic numbers then increases very slightly for large period numbers. Secondly, the wave function overlap diminishes with increasing InAs and InxGa1-xSb layer thicknesses, while it enhances with increasing In mole fraction. The dependence of the wave function overlap on the periodic number shows the same trend as that of the detection wavelength on the periodic number. Moreover, for a constant detection wavelength, the wave function overlap becomes greater when the thickness ratio of the InAs over InxGa1-xSb is larger.

Strong circular photogalvanic effect in ZnO epitaxial films

We report a strong circular photogalvanic effect (CPGE) in ZnO epitaxial films under interband excitation. It is observed that CPGE current is as large as 100 nA/W in ZnO, which is about one order in magnitude higher than that in InN film while the CPGE currents in GaN films are not detectable. The possible reasons for the above observations are the strong spin orbit coupling in ZnO or the inversed valence band structure of ZnO.

Electronic structure and magnetic coupling properties of Gd-doped AlN: first-principles calculations

In this work, the electronic structure and magnetic coupling properties of Gd doped AlN have been investigated using first-principles method. We found that in the AlN:Gd system, due to the s-f coupling allowed by the symmetry, the exchange splitting of the conduction band is much larger than that of the valence band, which makes the electron-mediated ferromagnetism possible in this material. This property is also confirmed by the energy differences between anti-ferromagnetic and ferromagnetic phase for Al14Gd2N16 with different concentrations of electrons (holes), as well as by the calculated exchange constants. The result indicates that Gd-doped AlN is a promising candidate for the applications in future spintronic devices.

ELECTRON-STATES OF A STACKING-FAULT RIBBON IN SILICON

The electronic structure of a bounded intrinsic stacking fault in silicon is calculated. The method used is an LCAO-scheme (Linear Combinations of Atomic Orbitals) taking ten atomic orbitals of s-, p-, and d-type into account. The levels in the band gap are extracted using Lanczos' algorithm and a continued fraction representation of the local density of states. We find occupied states located up to 0.3 eV above the valence band maximum (E(v)). This significantly differs from the result obtained for the ideal infinite fault for which the interface state is located at E(v)+ 0.1 eV.

ELECTRON-TRANSPORT THROUGH GAALAS BARRIERS IN GAAS

We have analyzed electronic transport through a single, 200-angstrom-thick, Ga0.74Al0.36As barrier embedded in GaAs. At low temperatures and high electric field, the Fowler-Nordheim regime is observed, indicating that the barrier acts as insulating layers. At higher temperatures the thermionic regime provides an apparent barrier height, decreasing with the field, which is equal to the expected band offset when extrapolated to zero field. However, for some samples, the current is dominated by the presence of electron traps located in the barrier. A careful analysis of the temperature and field behavior of this current allows to deduce that the mechanism involved is field-enhanced emission from electron traps. The defects responsible are tentatively identified as DX centers, resulting from the contamination of the barrier by donor impurities.

PHOTOEMISSION-STUDY ON THE SNO2/P A-SICX-H INTERFACE

Ultraviolet and X-ray photoemission spectroscopies (UPS and XPS) have been employed to SnO2 and its interface with P-type a-SiCx:H. The HeI valence band spectra of SnO2 show that the valence band maximum (VBM) shifts from 4.7 eV to 3.6 eV below the Fermi level (E(F)), and the valence band tail (VBT) extends up to the E(F), as a consequence of H-plasma treatments. The work function difference between SnO2 and P a-SiCx:H is found to decrease from 0.98 eV to 0.15 eV, owing to the increase of the work function of the treated SnO2. The reduction of SnO2 to metallic Sn is also observed by XPS profiling, and it is found that this leads to a wider interfacial region between the treated SnO2 and the successive growth of P a-SiCx:H.

POLARIZATION OF HOT PHOTOLUMINESCENCE IN QUANTUM-WELLS AND HEAVY-LIGHT HOLE MIXING

Hot electrons excited from the valence band by linearly polarized laser light are characterized by certain angular distributions in momenta. Owing to such angular distributions in momenta, the photoluminescence from the hot electrons shows a certain degree of polarization. A theoretical treatment of this effect observed in the photoluminescence in quantum wells is given, showing that the effect depends strongly on heavy and light hole mixing. The very large disparity between the experimentally observed and theoretically expected values of the degree of polarization in the hot-electron photoluminescence suggests the presence of random quasielastic scattering. The effects of such additional scattering and the presence of a perpendicular magnetic field are incorporated into the theory. it is shown that the measurements of the degree of polarization observed in the hot electron photoluminescence, with and without an applied perpendicular magnetic field can serve to determine the time constants for both LO-phonon inelastic and random quasielastic scattering. As an example, these time constants are determined for the experiments reported in the literature.

EFFECTIVE-MASS THEORY FOR SUPERLATTICES GROWN ON (11N)-ORIENTED SUBSTRATES

An effective-mass formulation for superlattices grown on (11N)-oriented substrates is given. It is found that, for GaAs/AlxGa1-xAs superlattices, the hole subband structure and related properties are sensitive to the orientation because of the large anisotropy of the valence band. The energy-level positions for the heavy hole and the optical transition matrix elements for the light hole apparently change with orientation. The heavy- and light-hole energy levels at k parallel-to = 0 can be calculated separately by taking the classical effective mass in the growth direction. Under a uniaxial stress along the growth direction, the energy levels of the heavy and light holes shift down and up, respectively; at a critical stress, the first heavy- and light-hole energy levels cross over. The energy shifts caused by the uniaxial stress are largest for the (111) case and smallest for the (001) case. The optical transition matrix elements change substantially after the crossover of the first heavy- and light-hole energy has occurred.

METASTABLE DEFECT IN AMORPHOUS-SILICON SOLAR-CELLS INVESTIGATED BY JUNCTION RECOVERY TECHNIQUE

The effect of metastable defects caused by light soaking and carrier injection on the transport of carriers in undoped a-Si:H has been investigated by a junction recovery technique. The experiments show that after light soaking or carrier injection the product of mu-p-tau-p decreases, but no detectable change in the distribution of shallow valence band tail states was found.

Ab initio calculations for the neutral and charged O vacancy in sapphire

The energetics, lattice relaxation, and the defect-induced states of st single O vacancy in alpha-Al2O3 are studied by means of supercell total-energy calculations using a first-principles method based on density-functional theory. The supercell model with 120 atoms in a hexagonal lattice is sufficiently large to give realistic results for an isolated single vacancy (square). Self-consistent calculations are performed for each assumed configuration of lattice relaxation involving the nearest-neighbor Al atoms and the next-nearest-neighbor O atoms of the vacancy site. Total-energy data thus accumulated are used to construct an energy hypersurface. A theoretical zero-temperature vacancy formation energy of 5.83 eV is obtained. Our results show a large relaxation of Al (O) atoms away from the vacancy site by about 16% (8%) of the original Al-square (O-square) distances. The relaxation of the neighboring Al atoms has a much weaker energy dependence than the O atoms. The O vacancy introduces a deep and doubly occupied defect level, or an F center in the gap, and three unoccupied defect levels near the conduction band edge, the positions of the latter are sensitive to the degree of relaxation. The defect state wave functions are found to be not so localized, but extend up to the boundary of the supercell. Defect-induced levels are also found in the valence-band region below the O 2s and the O 2p bands. Also investigated is the case of a singly occupied defect level (an F+ center). This is done by reducing both the total number of electrons in the supercell and the background positive charge by one electron in the self-consistent electronic structure calculations. The optical transitions between the occupied and excited states of the: F and F+ centers are also investigated and found to be anisotropic in agreement with optical data.

Linear polarization of photoluminescence in quantum wires

The linear character of the polarization of the luminescence in porous Si is studied experimentally, and the corresponding luminescence characteristics in quantum wires are studied theoretically using a quantum cylindrical model in the framework of the effective-mass theory. From the experimental and theoretical results it is concluded that there is a stronger linear polarization parallel to the wire direction than there is perpendicular to the wire, and that it is connected with the valence band structure in quantum confinement in two directions. The theoretical photoluminescence spectra of the parallel and perpendicular polarization directions, and the degree of polarization as functions of the radius of the wire and the temperature are obtained for In0.53Ga0.47As quantum wires and porous silicon. From the theory, we demonstrated that the degree of polarization decreases with increasing temperature and radius, and that this effect is more apparent for porous Si. The theoretical results are in good agreement with the experimental results for the InGaAs quantum wires, and in qualitative agreement with those for the porous silicon.

Donor acceptor pair in molecular beam epitaxy grown GaN

We have recently found evidence of new donor acceptor pair (DAP) luminescence in molecular beam epitaxy (MBE) grown films. A variety of nominally undoped samples have been studied by photoluminescence (PL) over a temperature range of 5-300 K. The samples show intensive luminescence al energies of 3.404-3.413 eV varying with different sample at 5 K, as well as a fairly strong (DX)-X-0 line at low temperature. We attribute the Line at 3.404-3.413 eV to DAP recombination which is over 0.1 eV different from the well known DAP caused by ME-doping in GaN. The DAP line shows fine structure. it even predominates in one particular sample. The peak position shifts to higher energy with temperature increasing from 5 up to 70 K, and as the excitation laser intensity increases. The data are consistent with DAP luminescence involving an acceptor level of about 90 meV (presumably carbon) above the valence band edge in GaN. It is much shallower than the acceptor level of 250 meV produced by the p-type dopant Mg which is commonly used at present. (C) 1997 Elsevier Science S.A.