Determination of MgO/AlN heterojunction band offsets by x-ray photoelectron spectroscopy

MgO is a promising gate dielectric and surface passivation film for GaN/AlGaN transistors, but little is known of the band offsets in the MgO/AlN system. X-ray photoelectron spectroscopy was used to measure the energy discontinuity in the valence band (Delta E-v) of MgO/AlN heterostructures. A value of Delta E-v=0.22 +/- 0.08 eV was obtained. Given the experimental band gap of 7.83 eV for MgO, a type-I heterojunction with a conduction band offset of similar to 1.45 eV is found. The accurate determination of the valence and conduction band offsets is important for use of III-N alloys based electronic devices.

Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study

Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and p-type doping properties of (Zn, Mg, Be)O related random ternary and quaternary alloys. We show that the bowing parameters for ZnBeO and MgBeO alloys are large and dependent on composition. This is due to the size difference and chemical mismatch between Be and Zn(Mg) atoms. We also demonstrate that adding a small amount of Be into MgO reduces the band gap indicating that the bowing parameter is larger than the band-gap difference. We select an ideal N atom with lower p atomic energy level as dopant to perform p-type doping of ZnBeO and ZnMgBeO alloys. For N doped in ZnBeO alloy, we show that the acceptor transition energies become shallower as the number of the nearest neighbor Be atoms increases. This is thought to be because of the reduction of p-d repulsion. The N-O acceptor transition energies are deep in the ZnMgBeO quaternary alloy lattice-matched to GaN substrate due to the lower valence band maximum. These decrease slightly as there are more nearest neighbor Mg atoms surrounding the N dopant. The important natural valence band alignment between ZnO, MgO, BeO, ZnBeO, and ZnMgBeO quaternary alloy is also investigated.

Characteristics of band structures in 1D photonic crystals containing alternate left-right handed materials

This work investigated analytically the band structure of photonic crystals (PCs) with alternate layers of left and right-handed materials in one-dimension. It was found that, under certain conditions, new peculiar band structures not seen in all right-handed material PCs appeared. We transformed the analytic dispersion relation into two cosine terms, and obtained an interesting band structure using the new form of dispersion equation. Conditions for obtaining such peculiar band structure were given. (c) 2005 Elsevier Ltd. All rights reserved.

Comparative study for colloidal quantum dot conduction band state calculations

By comparing the results of some well-controlled calculation methods, we analyze the relative importance of bulk band structure, multi-bulk-band coupling, and boundary conditions in determining colloidal quantum dot conduction band eigenenergies. We find that while the bulk band structure and correct boundary conditions are important, the effects of multi-bulk-band coupling are small.

Energy band and acceptor binding energy of GaN and AlxGa1-xN

The hole effective-mass Hamiltonian for the semiconductors of wurtzite structure is established, and the effective-mass parameters of GaN and AlxGa1-xN are given. Besides the asymmetry in the z and x, y directions, the linear term of the momentum operator in the Hamiltonian is essential in determining the valence band structure, which is different from that of the zinc-blende structure. The binding energies of acceptor states are calculated by solving strictly the effective-mass equations. The binding energies of donor and acceptor for wurtzite GaN are 20 and 131, 97 meV, respectively, which are inconsistent with the recent experimental results. It is proposed that there are two kinds of acceptors in wurtzite GaN. One kind is the general acceptor such as C, substituting N, which satisfies the effective-mass theory, and the other includes Mg, Zn, Cd etc., the binding energy of which deviates from that given by the effective-mass theory. Experimentally, wurtzite GaN was grown by the MBE method, and the PL spectra were measured. Three main peaks are assigned to the DA transitions from the two kinds of acceptor. Some of the transitions were identified as coming from the cubic phase of GaN, which appears randomly within the predominantly hexagonal material. The binding energy of acceptor in ALN is about 239, 158 meV, that in AlxGa1-xN alloys (x approximate to 0.2) is 147, 111 meV, close to that in GaN. (C) 2000 Published by Elsevier Science S.A. All rights reserved.

Electronic structure of quantum spheres with wurtzite structure

The hole effective-mass Hamiltonian for the semiconductors with wurtzite structure is given. The effective-mass parameters are determined by fitting the valence-band structure near the top with that calculated by the empirical pseudopotential method: The energies and corresponding wave functions are calculated with the obtained effective-mass Hamiltonian for the CdSe quantum spheres, and the energies as functions of sphere radius R are given for the zero spin-orbital coupling (SOC) and finite SOC cases. The energies do not vary as 1/R-2 as the general cases, which is caused by the crystal-field splitting energy and the linear terms in the Hamiltonian. It is found that the ground state is not the optically active S state for the R smaller than 30 Angstrom, in agreement with the experimental results and the "dark exciton'' theory. [S0163-1829(99)01040-1].

Photoluminescence enhancement of porous silicon by organic cyano compounds

A pronounced photoluminescence enhancement on chemically oxidized porous silicon was induced by a series of organic cyano compounds including 1,2-dicyanoethylene (CE), 1,3-dicyanobenzene (1,3-CB), 1,4-dicyanobenzene (1,4-CB), 1-cyanonaphthalene (1-CN), and 9-cyanoanthracene (9-CA). Photoluminescence enhancement effects were reversible for all compounds studies in this work. A dependence of photoluminescence enhancement on the steric effect and the electronic characteristics of these compounds and the structure of the porous silicon substrates were analyzed in terms of the photoluminescence enhancing factors. Surface chemical composition examined by Fourier transform infrared (FTIR) spectra demonstrated that the surface Si-H bonds were not changed and no new luminescent compounds were formed on porous silicon surface during adsorption of cyano compounds. A mechanism based on induced surface states acting as radiative recombination centers by cyano compounds adsorption was suggested.

Novel photonic crystal structure GaN-based light-emitting diodes - art. no. 68410J

For enhancing the output efficiency of GaN light-emitting diode(LED), we calculated the band structure of photonic crystal(PhC), and designed and fabricated several novel GaN LEDs with photonic crystal on Indium-Tin-Oxide(ITO), which as p-type transparent contact of GaN LED. In this fabricating process, we developed conventional techniques in order that these methods can be easily applied to industrial volume-production. And we have done some preliminary experiments and obtained some results.

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.

INFLUENCE OF THE 90-DEGREES PARTIAL DISLOCATION CORE STRUCTURE IN SILICON ON ENERGY-LEVELS

An LCAO-scheme taking into account 10 atomic orbitals (s-, p-, and d-type) is used to calculate the electronic structure of the reconstructed 90-degrees partial dislocation in Si. Two different valence force fields producing deviating results are used for modelling the core structure. Geometrical data published by another group is also used. The aim is to explore the influence of geometry on energy levels. We find that the band structure depends sensitively on bond angles. Using data determined by the Tersoff potential we obtain two bands of which the upper one penetrates deeply into the indirect band gap while the geometry minimizing the simple Keating potential leaves the gap completely clear of dislocation states. Thus, from a theoretical point of view, the chief difficulty in calculating the electronic structure of the reconstructed 90-degrees partial is the lack of accurate structural information.

CALCULATION OF SPIN-REORIENTATION TEMPERATURE IN ND2FE14B

The spin-reorientation phenomenon in Nd2Fe14B has been investigated using an angular dependent free energy approach. A magnetic Hamiltonian which includes the crystal electric field term and the exchange term has been established using realistic band structure results. The temperature dependence of the molecular field is accounted for by introducing the Brillouin function and the magnetic Hamiltonian is diagonalized within the ground state multiplet of the Nd ion. The eigenstates are then used to form the partition function for the free energy. At each temperature, the direction of the molecular field is obtained by searching for the minimum in the angular parameter space of the free energy. Our calculations show that for Nd2Fe14B, the net magnetic anisotropy direction is canted away from the c axis at a temperature close to the experimentally reported spin-reorientation temperature of 150 K. The temperature dependence of the magnetic structure is found to be very sensitive to the size of the second order crystal field parameter B20.

BAND DISPERSION IN THE RECURSION METHOD

The advantages of the supercell model in employing the recursion method are discussed in comparison with the cluster model. A transformation for changing complex Bloch-sum seed states to real seed states in recursion calculations is presented and band dispersion in the recursion method is extracted with use of the Lanczos algorithm. The method is illustrated by the band structure of GaAs in the empirical tight-binding parametrized model. In the supercell model, the treatment of boundary conditions is discussed for various seed-state choices. The method is useful in applying tight-binding techniques to systems with substantial deviations from periodicity.

Electronic structure of microporous titanosilicate ETS-10

The electronic structure of a microporous titanosilicate framework, ETS-10 is calculated by means of a first-principles self-consistent method. It is shown that without the inclusion of the alkali atoms whose positions in the framework are unknown, ETS-10 is an electron deficient system with 32 electrons per unit cell missing at the top of an otherwise semiconductor-like band structure. The calculated density of slates are resolved into partial components. It is shown that the states of the missing electrons primarily originate from the Ti-O bond. The local density of states of the Ti-3d orbitals in the ETS-10 framework is quite different from the perovskite BaTiO3. The possibilities of ETS-10 crystal being ferroelectric or having other interesting properties are discussed.

Deviation from the stoichiometric composition of single-crystal 'Er2Co17'

The deviation from the stoichiometric composition of single-crystal 'Er2Co17' has been determined by theoretical analysis. It is found that the composition of this single-crystal 'Er2Co17' is rich in cobalt, and its real composition is suggested to be Er2-deltaCo17+2 delta (delta = 0.14) on the basis of a comparison of calculations based on the single-ion model with a series of experiments. The values of the Er-Co exchange field H-ex and the crystalline-electric-field (CEF) parameters A(n)(m) at the rare-earth (R) site in the 'Er2Co17' compound are also evaluated at the same time. The experiments provide the following data: the temperature dependence of the spontaneous magnetization of the compounds and the normalized magnetic moment of the Er ion, the magnetization curves dong the crystallographic axes at 4.2 K and 200 K, and the temperature dependence of the magnetization along the crystallographic axes in a field of 4 T.

Energy band and acceptor binding energy of GaN and AlxGa1-xN

The hole effective-mass Hamiltonian for the semiconductors of wurtzite structure is established, and the effective-mass parameters of GaN and AlxGa1-xN are given. Besides the asymmetry in the z and x, y directions, the linear term of the momentum operator in the Hamiltonian is essential in determining the valence band structure, which is different from that of the zinc-blende structure. The binding energies of acceptor states are calculated by solving strictly the effective-mass equations. The binding energies of donor and acceptor for wurtzite GaN are 20 and 131, 97 meV, respectively, which are inconsistent with the recent experimental results. It is proposed that there are two kinds of acceptors in wurtzite GaN. One kind is the general acceptor such as C, substituting N, which satisfies the effective-mass theory, and the other includes Mg, Zn, Cd etc., the binding energy of which deviates from that given by the effective-mass theory. Experimentally, wurtzite GaN was grown by the MBE method, and the PL spectra were measured. Three main peaks are assigned to the DA transitions from the two kinds of acceptor. Some of the transitions were identified as coming from the cubic phase of GaN, which appears randomly within the predominantly hexagonal material. The binding energy of acceptor in ALN is about 239, 158 meV, that in AlxGa1-xN alloys (x approximate to 0.2) is 147, 111 meV, close to that in GaN. (C) 2000 Published by Elsevier Science S.A. All rights reserved.