First-principles calculation of the AlAs/GaAs interface band structure using a self-energy-corrected local density approximation

We apply a self-energy-corrected local density approximation (LDA) to obtain corrected bulk band gaps and to study the band offsets of AlAs grown on GaAs (AlAs/GaAs). We also investigate the Al(x)Ga(1-x)As/GaAs alloy interface, commonly employed in band gap engineering. The calculations are fully ab initio, with no adjustable parameters or experimental input, and at a computational cost comparable to traditional LDA. Our results are in good agreement with experimental values and other theoretical studies. Copyright (C) EPLA, 2011

Electronic Structure Calculations in a 2D SixGe1-x Alloy Under an Applied Electric Field.

The recent advances and promises in nanoscience and nanotechnology have been focused on hexagonal materials, mainly on carbon-based nanostructures. Recently, new candidates have been raised, where the greatest efforts are devoted to a new hexagonal and buckled material made of silicon, named Silicene. This new material presents an energy gap due to spin-orbit interaction of approximately 1.5 meV, where the measurement of quantum spin Hall effect(QSHE) can be made experimentally. Some investigations also show that the QSHE in 2D low-buckled hexagonal structures of germanium is present. Since the similarities, and at the same time the differences, between Si and Ge, over the years, have motivated a lot of investigations in these materials. In this work we performed systematic investigations on the electronic structure and band topology in both ordered and disordered SixGe1-x alloys monolayer with 2D honeycomb geometry by first-principles calculations. We show that an applied electric field can tune the gap size for both alloys. However, as a function of electric field, the disordered alloy presents a W-shaped behavior, similarly to the pure Si or Ge, whereas for the ordered alloy a V-shaped behavior is observed.

Band-Structure Lineup at In0.2Ga0.8N/Si Heterostructures by X-ray Photoelectron Spectroscopy

In0.2Ga0.8N layers were directly grown on Si(111) substrate by plasma-assisted molecular beam epitaxy (PAMBE). Structural characteristics of the as-grown InGaN epilayers were evaluated high resolution X-ray diffraction and composition of InGaN was estimated from photoluminescence spectra using the standard Vegard's law. High-resolution X-ray photoemission spectroscopy measurements were used to determine the band offset of wurtzite-In0.2Ga0.8N/Si(111) heterojunctions. The valence band of InGaN is found to be 2.08 +/- 0.04 eV below that of Si. The conduction band offset (CBO) of InGaN/Si heterojunction is found similar to 0.74 eV and a type-II heterojunction. (C) 2012 The Japan Society of Applied Physics

Electronic Structure Evolution across the Peierls Metal-Insulator Transition in a Correlated Ferromagnet

Transition metal compounds often undergo spin-charge-orbital ordering due to strong electron-electron correlations. In contrast, low-dimensional materials can exhibit a Peierls transition arising from low-energy electron-phonon-coupling-induced structural instabilities. We study the electronic structure of the tunnel framework compound K2Cr8O16, which exhibits a temperature-dependent (T-dependent) paramagnetic-to-ferromagnetic- metal transition at T-C = 180 K and transforms into a ferromagnetic insulator below T-MI = 95 K. We observe clear T-dependent dynamic valence (charge) fluctuations from above T-C to T-MI, which effectively get pinned to an average nominal valence of Cr+3.75 (Cr4+:Cr3+ states in a 3:1 ratio) in the ferromagnetic-insulating phase. High-resolution laser photoemission shows a T-dependent BCS-type energy gap, with 2G(0) similar to 3.5(k(B)T(MI)) similar to 35 meV. First-principles band-structure calculations, using the experimentally estimated on-site Coulomb energy of U similar to 4 eV, establish the necessity of strong correlations and finite structural distortions for driving the metal-insulator transition. In spite of the strong correlations, the nonintegral occupancy (2.25 d-electrons/Cr) and the half-metallic ferromagnetism in the t(2g) up-spin band favor a low-energy Peierls metal-insulator transition.

Band structure and transport properties of simple cubic tellurium-base alloys

The electrical transport properties and lattice spacings of simple cubic Te-Au, Te-Au-Fe, and Te-Au-Mn alloys, prepared by rapid quenching from the liquid state, hove been measured and correlated with a proposed bond structure. The variations of superconducting transition temperature, absolute thermoelectric power, and lattice spacing with Te concentration all showed related anomalies in the binary Te-Au alloys. The unusual behavior of these properties has been interpreted by using nearly free electron theory to predict the effect of the second Brillouin zone boundary on the area of the Fermi surface, and the electronic density of states. The behavior of the superconducting transition temperature and the lattice parameter as Fe and Mn ore added further supports the proposed interpretation as well as providing information on the existence of localized magnetic states in the ternary alloys. In addition, it was found that a very distinct bond structure effect on the transition temperatures of the Te-Au-Fe alloys could be identified.

A new method of modeling cladding band structure of air-guiding photonic crystal fibers

Cladding band structure of air-guiding photonic crystal fibers with high air-filling fraction is calculated in terms of fiber shape variation. The fundamental photonic band gap dependence on structure parameters, air-filling fraction and spacing, is also investigated. The numerical results show that the band gap edges shift toward longer wavelength as the air-filling fraction is increased, whereas the relative band gap width increases linearly. For a fixed air-filling fraction, the band gap edges with respect to spacing keep constant. With this method, the simulation results agree well with the reported data. © 2007 Elsevier B.V. All rights reserved.

Band structure of photonic crystal fibers with silica rings in triangular lattice

The characteristics of the cladding band structure of air-core photonic crystal fibers with silica rings in triangular lattice are investigated by using a standard plane wave method. The numerical results show that light can be localized in the air core by the photonic band gaps of the fiber. By increasing the air-filling fraction, the band gap edges of the low frequency photonic band gaps shift to shorter wavelength.. whereas the band gap width decreases linearly. In order to make a specified light fall in the low frequency band gaps of the fiber, the interplay of the silica ring spacing and the air-filling fraction is also analyzed. It shows that the silica ring spacing increases monotonously when the air-filling fraction is increased, and the spacing range increases exponentially. This type fiber might have potential in infrared light transmission. (c) 2006 Elsevier B.V. All rights reserved.

Anisotropic crystallographic properties, strain, and their effects on band structure of m -plane GaN on LiAlO2 (100)

The m-plane GaN films grown on LiAlO2(100) by metal-organic chemical vapor deposition exhibit anisotropic crystallographic properties. The Williamson-Hall plots point out they are due to the different tilts and lateral correlation lengths of mosaic blocks parallel and perpendicular to GaN[0001] in the growth plane. The symmetric and asymmetric reciprocal space maps reveal the strain of m-plane GaN to be biaxial in-plane compress epsilon(xx)=-0.79% and epsilon(zz)=-0.14% with an out-of-plane dilatation epsilon(yy)=0.38%. This anisotropic strain further separates the energy levels of top valence band at Gamma point. The energy splitting as 37 meV as well as in-plane polarization anisotropy for transitions are found by the polarized photoluminescence spectra at room temperature. (c) 2008 American Institute of Physics.

Effect of interaction between periodic delta-doping in both well and barrier layers on modulation of superlattice band structure

The modulation of superlattice band structure via periodic delta-doping in both well and barrier layers have been theoretically investigated, and the importance of interaction between the delta-function potentials in the well layers and those in the barrier layers on SL band structure have been revealed. It is pointed out that the energy dispersion relation Eq. (3) given in [G. Ihm, S.K. Noh, J.I. Lee, J.-S. Hwang, T.W. Kim, Phys. Rev. B 44 (1991) 6266] is an incomplete one, as the interaction between periodic delta-doping in both well and barrier layers had been overlooked. Finally, we have shown numerically that the electron states of a GaAs/Ga0.7Al0.3As superlattice can be altered more efficiently by intelligent tuning the two delta-doping's positions and heights. (c) 2007 Elsevier B.V. All rights reserved.

Effect of different type intermediate layers on band structure and gain of Ga1-xInxNyAs1-y-GaAs quantum well lasers

Based on the band-anticrossing model, the effect of the strain-compensated layer and the strain-mediated layer on the band structure, the gain, and the differential gain of GaInNAs-GaAs quantum well lasers have been investigated. Different band-filling mechanisms have been illustrated. Compared to the GaInNAs-GaAs single quantum well with the same wavelength,, the introduction. (if the strain-compensated layer and the strain-mediated layer increases the transparency carrier density. However, these multilayer structures help to suppress the degradation of the differential gain.

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.

BAND-STRUCTURE OF MG1-XZNXSYSE1-Y

The empirical pseudopotential method within the virtual crystal approximation is used to calculate the band structure of Mg1-xZnySySe1-y, which has recently been proved to be a potential semiconductor material for optoelectronic device applications in the blue spectral region. It is shown that MgZnSSe can be a direct or an indirect semiconductor depending on the alloy composition. Electron and hole effective masses are calculated for different compositions. Polynomial approximations are obtained for both the energy gap and the effective mass as functions of alloy composition at the GAMMA valley. This information will be useful for the future design of blue wavelength optoelectronic devices as well as for assessment of their properties.