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.

Design of Narrow-Gap TiO2: A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity

To improve the photoelectrochemical activity of TiO2 for hydrogen production through water splitting, the band edges of TiO2 should be tailored to match with visible light absorption and the hydrogen or oxygen production levels. By analyzing the band structure of TiO2 and the chemical potentials of the dopants, we propose that the band edges of TiO2 can be modified by passivated codopants such as (Mo+C) to shift the valence band edge up significantly, while leaving the conduction band edge almost unchanged, thus satisfying the stringent requirements. The design principle for the band-edge modification should be applicable to other wide-band-gap semiconductors.

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.

Strain relaxation and band-gap tunability in ternary InxGa1-xN nanowires

The alloy formation enthalpy and band structure of InGaN nanowires were studied by a combined approach of the valence-force field model, Monte Carlo simulation, and density-functional theory (DFT). For both random and ground-state structures of the coherent InGaN alloy, the nanowire configuration was found to be more favorable for the strain relaxation than the bulk alloy. We proposed an analytical formula for computing the band gap of any InGaN nanowires based on the results from the screened exchange hybrid DFT calculations, which in turn reveals a better band-gap tunability in ternary InGaN nanowires than the bulk alloy.

A full spd tight-binding treatment for electronic bands of graphitic tubes

A tight-binding (TB) treatment with the inclusion of d orbitals is applied to the electronic structures of graphitic tubes. The results show that the high angular moment bases in TB scheme are necessary to account the severe curvature effect in ultra-thin single wall carbon nanotubes, especially for properly reproducing the band edge overlap behavior in (5, 0) tube, predicted by the existing ab initio calculations. In the large diameter limit, the participation of two synnmetry-allowed d bases provides a natural replication to the recent measured electronic dispersions of valence band of graphene when the strong anisotropy due to the two-dimensional planar hexagonal sheet structure is dealt with properly. In addition, the detailed relation between the two sets of quantum numbers of screw symmetry and that of zone folding is formulated in appendix. (C) 2008 Elsevier Ltd. All rights reserved.

p-type doping of GaInNAs quaternary alloys

Using the first-principles band-structure method, we investigate the p-type doping properties and band structural parameters of the random Ga1-xInxN1-yAsy quaternary alloys. We show that the Mg-Ga substitution is a better choice than ZnGa to realize the p-type doping because of the lower transition energy level and lower formation energy. The natural valence band alignment of GaAs and GaInNAs alloys is also calculated, and we find that the valence band maximum becomes higher with the increasing in composition. Therefore, we can tailor the band offset as desired which is helpful to confine the electrons effectively in optoelectronic devices. (C) 2008 Published by Elsevier B.V.

Design of shallow acceptors in ZnO through compensated donor-acceptor complexes: A density functional calculation

The intrinsic large electronegativity of O 2p character of the valence-band maximum (VBM) of ZnO renders it extremely difficult to be doped p type. We show from density functional calculation that such VBM characteristic can be altered by compensated donor-acceptor pairs, thus improve the p-type dopability. By incorporating (Ti+C) or (Zr+C) into ZnO simultaneously, a fully occupied impurity band that has the C 2p character is created above the VBM of host ZnO. Subsequent doping by N in ZnO: (Ti+C) and ZnO: (Zr+C) lead to the acceptor ionization energies of 0.18 and 0.13 eV, respectively, which is about 200 meV lower than it is in pure ZnO.

Effects of Sb, N, and period on the electronic properties of GaAs/GaInNAsSb superlattices

We have calculated the bond distributions and atom positions of GaAs/GalnNAsSb superlattices using Keating's semiempirical valence force field (VFF) model and Monte Carlo simulation. The electronic structures of the superlattices are calculated using folded spectrum method (FSM) combined with an empirical pseudopotential (EP) proposed by Williamson et al.. The effects of N and Sb on superlattice energy levels are discussed. We find that the deterioration of the optical properties induced by N can be explained by the localization of the conduction-band states around the N atom. The electron and hole effective masses of the superlattices are calculated and compared with the effective masses of the bulk GaAs and GaInAs.

Photoluminescence of Te isoelectronic centers in ZnS : Te under hydrostatic pressure

The photoluminescence of four epitaxial ZnS: Te samples with Te concentration from 0.5% to 3.1% was investigated at different temperature and ambient pressure. Two well-known emission bands related to the isolated Te-1 and Te-2 pair isoelectronic centers were observed for the samples with Te concentrations of 0.5% and 0.65%. For the samples with Te concentrations of 1.4% and 3.1%, only was the Te-2-related peak observed. The pressure behaviors of these emission bands, were studied at 15 K. The Te-1 -related band has faster pressure shift to higher energy than ZnS band gap. On the other hand, the pressure coefficient of Te-2 -related bands is smaller than that of the ZnS band gap. According to a Koster-Slater model, we found that the increase of the density bandwidth of the valence band with pressure is the main reason for the faster shift of the Te-1 centers, while the relatively large difference in the pressure behavior of the Te-1 and Te-2 centers is mainly due to the difference in the pressure-induced enhancement of the impurity potential on Te-1 and Te-2 centers.

Electronic properties of GaAs/GayIn1-yNxAs1-y-xSby superlattices

Using Keating's semiempirical valence force field model and Monte Carlo simulation, we calculate the bond distributions and atom positions of GaAs/GaInNAsSb superlattices. The electronic structures of the superlattices are calculated using the folded spectrum method combined with an empirical pseudopotential proposed by Williamson The effects of N and Sb on superlattice energy levels are discussed. The deterioration of the optical properties induced by N is explained by the localization of the conduction-band states around the N atom. The electron and hole effective masses of the superlattices are calculated and compared with the effective masses of the GaAs and GaInAs.

Structural, magnetic properties and photoemission study of Ni-doped ZnO

Nickel-doped ZnO (Zn1-xNixO) have been produced using rf magnetron sputtering. X-ray diffraction measurements revealed that nickel atoms were successfully incorporated into ZnO host matrix without forming any detectable secondary phase. Ni 2p core-level photoemission spectroscopy confirmed this result and suggested Ni hits it chemical valence of 2 +. According to the . We studied the electronic magnetization measurements, no ferromagnetic but paramagnetic behavior was found for Zn0.86Ni0.14O. We studied the electronic structure of Zn0.86Ni0.14O by valence-band photoemission spectroscopy. The spectra demonstrate a structure at similar to 2 eV below the Fermi energy E-F, which is of Ni 3d origin. No emission was found at E-A, suggesting the insulating nature of the film. (c) 2005 Elsevier Ltd. All rights reserved.

Asymmetric quantum-confined Stark effects of hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots

Quantum-confined Stark effects in GaAs/AlxGa1-xAs self-assembled quantum dots are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels and optical transition energies are calculated in the presence of an electric field in different directions. In our calculation, the effect of finite offset, valence-band mixing, the effects due to the different effective masses of electrons and holes in different regions, and the real quantum dot structures are all taken into account. The results show that the electron and hole energy levels and the optical transition energies can cause blueshifts when the electric field is applied along the opposite to the growth direction. Our calculated results are useful for the application of hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots to photoelectric devices. (c) 2005 American Institute of Physics.

Characterization of silicon carbide thin films and their use in colour sensor

A series of hydrogenated amorphous silicon carbide (a-Si1-xCx:H) films were prepared by plasma-enhanced chemical vapour deposition (PECVD) using a gas mixture of silane, methane, and hydrogen as the reactive source. The previous results show that a high excitation frequency, together with a high hydrogen dilution ratio of the reactive gases, allow an easier incorporation of the carbon atoms into the silicon-rich a-Si1-xCx:H film, widen the valence controllability. The data show that films with optical gaps ranging from about 1.9 to 3.6 eV could be produced. In this work the influence of the hydrogen dilution ratio of the reactive gases on the a-Si1-xCx:H film properties was investigated. The microstuctural and photoelectronic properties of the silicon carbide films were characterized by Rutherford backscattering spectrometry (RBS), elastic recoil detection analysis (ERDA), and FT-IR spectrometry. The results show that a higher hydrogen dilution ratio enhances the incorporation of silicon atoms in the amorphous carbon matrix for carbon-rich a-Si1-xCx:H films. One pin structure was prepared by using the a-Si1-xCx:H film as the intrinsic layer. The light spectral response shows that this structure fits the requirement for the top junction of colour sensor. (c) 2004 Elsevier B.V. All rights reserved.

AMPS modeling of light J-V characteristics of a-Si based solar cells

AMPS (Analysis of microelectronic and photonic structures) mode,which was developed by Pennsylvania State University, has been used to module the light J-V characteristics of a-Si solar cells with a structure of TCO/p-a-SiC:H/i-a-Si:H/n-a-Si:H/ metal. The effects of valence band offset and contact barriers at p/i and TOC/p, n/metal interfaces on the light J-V characteristics have been examined. The modeling has qualitatively categorized and explained the non-ideal J-V behaviors (rollover, crossover, Voc shift,and rollunder) observed in a-Si based solar cells.

Effective-mass theory for hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots

The electronic structures in the hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels and optical transition energies are calculated. In our calculation, the effect of finite offset, valence-band mixing, the effects due to the different effective masses of electrons and holes in different regions, and the real quantum dot structures are all taken into account. The results show that (1) electronic energy levels decrease monotonically, and the energy difference between the energy levels increases as the GaAs quantum dot (QD) height increases; (2) strong state mixing is found between the different energy levels as the GaAs QD width changes; (3) the hole energy levels decrease more quickly than those of the electrons as the GaAs QD size increases; (4) in excited states, the hole energy levels are closer to each other than the electron ones; (5) the first heavy- and light-hole transition energies are very close. Our theoretical results agree well with the available experimental data. Our calculated results are useful for the application of the hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots to photoelectric devices.