Electron tunneling through a planar single barrier in HgTe quantum wells with inverted band structures

We present a theoretical study on the electron tunneling through a single barrier created in a two-dimensional electron gas (2DEG) and quantum spin Hall (QSH) bar in a HgTe/CdTe quantum well with inverted band structures. For the 2DEG, the transmission shows the Fabry-Perot resonances for the interband tunneling process and is blocked when the incident energy lies in the bulk gap of the barrier region. For the QSH bar, the transmission gap is reduced to the edge gap caused by the finite size effect. Instead, transmission dips appear due to the interference between the edge states and the bound states originated from the bulk states. Such a Fano-like resonance leads to a sharp dip in the transmission which can be observed experimentally.

Measurement of polar C-plane and nonpolar A-plane InN/ZnO heterojunctions band offsets by x-ray photoelectron spectroscopy

The valence band offsets of the wurtzite polar C-plane and nonpolar A-plane InN/ZnO heterojunctions are directly determined by x-ray photoelectron spectroscopy to be 1.76 +/- 0.2 eV and 2.20 +/- 0.2 eV. The heterojunctions form in the type-I straddling configuration with a conduction band offsets of 0.84 +/- 0.2 eV and 0.40 +/- 0.2 eV. The difference of valence band offsets of them mainly attributes to the spontaneous polarization effect. Our results show important face dependence for InN/ZnO heterojunctions, and the valence band offset of A-plane heterojunction is more close to the "intrinsic" valence band offset.

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.

Synthesis and temperature-dependent near-band-edge emission of chain-like Mg-doped ZnO nanoparticles

Chain-like Mg-doped ZnO nanoparticles were prepared using a wet chemical method combined with subsequent heat treatment. The blueshifted near-band-edge emission of the doped ZnO sample with respect to the undoped one was investigated by temperature-dependent photoluminescence. Based on the energy shift of the free-exciton transition, a band gap enlargement of similar to 83 meV was estimated, which seems to result in the equivalent shift of the bound-exciton transition. At 50 K, the transformation from the donor-acceptor-pair to free-to-acceptor emissions was observed for both the undoped and doped samples. The results show that Mg doping leads to the decrease of the acceptor binding energy. (c) 2006 American Institute of Physics.

Gap states of hydrogenated amorphous silicon near and above the threshold of microcrystallinity with subtle boron compensation

The effects of hydrogen dilution, subtle boron compensation, and light-soaking on the gap states of hydrogenated amorphous silicon films (a-Si:H) near and above the threshold of microcrystallinity have been investigated in detail by the constant photocurrent method and the improved phase-shift analysis of modulated photocurrent technique. It is shown that high hydrogen dilution near the threshold of microcrystallinity leads to a more ordered network structure and to the redistribution of gap states; it gives rise to a small peak at about 0.55 eV and a shoulder at about 1.2 eV below the conduction band edge, which are associated with the formation of microcrystallites embedded in the amorphous silicon host matrix. A concurrent subtle boron compensation is demonstrated to prevent excessive formation of microcrystallinity, and to help promote the growth of the ordered regions and reduce the density of gap defect states, particularly those associated with microcrystallites. Hydrogen-diluted and appropriately boron-compensated a-Si:H films deposited near the threshold of microcrystallinity show the lowest density of the defects in both the annealed and light-soaked states, and hence, the highest performance and stability. (C) 2001 American Institute of Physics.

Conduction band offset and electron effective mass in GaInNAs/GaAs quantum-well structures with low nitrogen concentration

We have investigated the optical transitions in Ga1-yInyNxAs1-x/GaAs single and multiple quantum wells using photovoltaic measurements at room temperature. From a theoretical fit to the experimental data, the conduction band offset Q(c), electron effective mass m(e)*, and band gap energy E-g were estimated. It was found that the Q(c) is dependent on the indium concentration, but independent on the nitrogen concentration over the range x=(0-1)%. The m(e)* of GaInNAs is much greater than that of InGaAs with the same concentration of indium, and increases as the nitrogen concentration increases up to 1%. Our experimental results for the m(e)* and E-g of GaInNAs are quantitatively explained by the two-band model based on the strong interaction of the conduction band minimum with the localized N states. (C) 2001 American Institute of Physics.

Energy structure and fluorescence of Eu2+ in ZnS : Eu nanoparticles

Eu2+-doped ZnS nanoparticles with an average size of around 3 nm were prepared, and an emission band around 530 nm was observed. By heating in air at 150 degrees C, this emission decreased, while the typical sharp line emission of Eu3+ increased. This suggests that the emission around 530 nm is from intraion transition of Eu2+: In bulk ZnS:Eu2+, no intraion transition of Eu2+ was observed because the excited states of Eu2+ are degenerate with the continuum of the ZnS conduction band. We show that the band gap in ZnS:Eu2+ nanoparticles opens up due to quantum confinement, such that the conduction band of ZnS is higher than the first excited state of Eu2+, thus enabling the intraion transition of Eu2+ to occur.

Strain effect on the band structure of InAs/GaAs quantum dots

The strain effect on the band structure of InAs/GaAs quantum dots has been investigated. 1 mu m thick InGaAs cap layer was added onto the InAs quantum dot layer to modify the strain in the quantum dots. The exciton energies of InAs quantum dots before and after the relaxation of the cap layer were determined by photoluminescence. When the epilayer was lifted off from the substrate by etching away the sacrifice layer (AlAs) by HF solution, the energy of exciton in the quantum dots decreases due to band gap narrowing resulted from the strain relaxation. This method can be used to obtain much longer emission wavelength from InAs quantum dots.

Ge related defect energy and microcavity effect in GaN epitaxial layer

Using solid-phase regrowth technique, Pd/Ge contact has been made on the GaN layer, and very good ohmic behavior was observed for the contact. The Photoluminescence (PL) spectra for different structures formed by the Pd/Ge contact, GaN layer, sapphire substrate, and mirror were studied, and a defect-assisted transition was found at 450 nm related to Ge impurity. The results show that the microcavity effect strongly influences the PL spectra of the band-gap and defect-assisted transitions.

High energy ion implantation enhanced intermixed quantum well structures and their absorption characteristics in passive optical waveguides

We have shown that high energy ion implantation enhanced intermixing (HE-IIEI) technology for quantum well (QW) structures is a powerful technique which can be used to blue shift the band gap energy of a QW structure and therefore decrease its band gap absorption. Room temperature (RT) photoluminescence (PL) and guided-wave transmission measurements have been employed to investigate the amount of blue shift of the band gap energy of an intermixed QW structure and the reduction of band gap absorption, Record large blue shifts in PL peaks of 132 nm for a 4-QW InGaAs/InGaAsP/InP structure have been demonstrated in the intermixed regions of the QW wafers, on whose non-intermixed regions, a shift as small as 5 nm is observed. This feature makes this technology very attractive for selective intermixing in selected areas of an MQW structure. The dramatical reduction in band gap absorption for the InP based MQW structure has been investigated experimentally. It is found that the intensity attenuation for the blue shifted structure is decreased by 242.8 dB/cm for the TE mode and 119 dB/cm for the TM mode with respect to the control samples. Electro-absorption characteristics have also been clearly observed in the intermixed structure. Current-Voltage characteristics were employed to investigate the degradation of the p-n junction in the intermixed region. We have achieved a successful fabrication and operation of Y-junction optical switches (JOS) based on MQW semiconductor optical amplifiers using HE-IIEI technology to fabricate the low loss passive waveguide. (C) 1997 Published by Elsevier Science B.V.

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.

ENERGY-LEVEL CALCULATIONS OF THE RECONSTRUCTED 90-DEGREES PARTIAL DISLOCATION IN SILICON

An LCAO scheme taking into account 10 atomic orbitals (s-, p-, and d-type) applied to a supercell containing 256 atoms is used to calculate the bound states of the reconstructed 90-degrees partial dislocation in Si. The results differ significantly from our earlier calculations on the unreconstructed 90-degrees partial using the same method. We find two bands separate from each other in the entire Brillouin zone and the upper band penetrates deep into the indirect band gap which is in contradiction with the general opinion that core reconstruction clears the band gap of dislocation states.

1ST-PRINCIPLES CALCULATIONS FOR QUASI-PARTICLE ENERGIES OF GAP AND GAAS

We have applied the Green-function method in the GW approximation to calculate quasiparticle energies for the semiconductors GaP and GaAs. Good agreement between the calculated excitation energies and the experimental results was achieved. We obtained calculated direct band gaps of GaP and GaAs of 2.93 and 1.42 eV, respectively, in comparison with the experimental values of 2.90 and 1.52 eV, respectively. An ab initio pseudopotential method has been used to generate basis wave functions and charge densities for calculating the dielectric matrix elements and self-enegies. To evaluate the dynamical effects of the screened interaction, the generalized-plasma-pole model has been utilized to extend the dielectric matrix elements from static results to finite frequencies. We presen the calculated quasiparticle energies at various high-symmetry points of the Brillouin zone and compare them with the experimental results and other calculations.

Synchrotron-laser pump-probe luminescence spectroscopy: Correlation of electronic defect states with x-ray absorption in wide-gap solids

Poolton, Nigel; Hamilton, B.; Evans, D.A., (2005) 'Synchrotron-laser pump-probe luminescence spectroscopy: Correlation of electronic defect states with x-ray absorption in wide-gap solids', Journal of Physics D: Applied Physics 38 pp.1478-1484 RAE2008

Engineering of metal oxide interfaces for renewable energy applications

Diminishing non-renewable energy resources and planet-wide de-pollution on our planet are among the major problems which mankind faces into the future. To solve these problems, renewable energy sources such as readily available and inexhaustible sunlight will have to be used. There are however no readily available photocatalysts that are photocatalytically active under visible light; it is well established that the band gap of the prototypical photocatalyst, titanium dioxide, is the UV region with the consequence that only 4% of sun light is utilized. For this reason, this PhD project focused on developing new materials, based on titanium dioxide, which can be used in visible light activated photocatalytic hydrogen production and destruction of pollutant molecules. The main goal of this project is to use simulations based on first principles to engineer and understand rationally, materials based on modifying TiO2 that will have the following properties: (1) a suitable band gap in order to increase the efficiency of visible light absorption, with a gap around 2 – 2.5 eV considered optimum. (2). The second key aspect in the photocatalytic process is electron and hole separation after photoexcitation, which enable oxidation/reduction reactions necessary to i.e. decompose pollutants. (3) Enhanced activity over unmodified TiO2. In this thesis I present results on new materials based on modifying TiO2 with supported metal oxide nanoclusters, from two classes, namely: transition metal oxides (Ti, Ni, Cu) and p-block metal oxides (Sn, Pb, Bi). We find that the deposited metal oxide nanoclusters are stable at rutile and anatase TiO2 surfaces and present an analysis of changes to the band gap of TiO2, identifying those modifiers that can change the band gap to the desirable range and the origin of this. A successful collaboration with experimental researchers in Japan confirms many of the simulation results where the origin of improved visible light photocatalytic activity of oxide nanocluster-modified TiO2 is now well understood. The work presented in this thesis, creates a road map for the design of materials with desired photocatalytic properties and contributes to better understanding these properties which are of great application in renewable energy utilization.