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.

Conduction-band offset in a pseudomorphic GaAs/In0.2Ga0.8As quantum well determined by capacitance-voltage profiling and deep-level transient spectroscopy techniques

The conduction-band offset Delta E-C has been determined for a molecular beam epitaxy grown GaAs/In0.2Ga0.8As single quantum-well structure, by measuring the capacitance-voltage (C - V) profiling, taking into account a correction for the interface charge density, and the capacitance transient resulting from thermal emission of carriers from the quantum well, respectively. We found that Delta E-C = 0.227 eV, corresponding to about 89% Delta E-g, from the C - V profiling; and Delta E-C = 0.229eV, corresponding to about 89.9% Delta E-g, from the deep-level transient spectroscopy (DLTS) technique. The results suggest that the conduction-band discontinuity Delta E-C obtained from the C-V profiling is in good agreement with that obtained from the DLTS technique. (C) 1998 American Institute of Physics.

DETERMINATION OF THE CONDUCTION-BAND OFFSET OF A SINGLE ALGAAS BARRIER LAYER USING DEEP-LEVEL TRANSIENT SPECTROSCOPY

The tunneling from an AlGaAs confined thin layer to a GaAs layer in the GaAs/Al0.33Ga0.67As/GaAs structure during the trapped electron emission from deep level in the AlGaAs to its conduction band has been observed by deep level transient spectroscopy. With the aid of the tunneling effect, the conduction-band offset DELTAE(c) was determined to be 0.260 eV, corresponding to 63% of DELTAE(g). A calculation was also carried out based on this tunneling model by using the experimental value of DELTAE(c) = E2 - E1 = 0. 260 eV, and good agreement between the experimental and calculated curves is obtained.

Band structure parameters of zinc-blende GaN, AlN and their alloys Ga1-xAlxN

The electronic properties of wide energy gap zinc-blende structure GaN, AlN and their alloys Ga1-xAlxN are investigated using the empirical pseudopotential method. Electron and hole Effective mass parameters, hydrostatic and shear deformation potential constants of the valence band at Gamma and those of the conduction band at Gamma and X are obtained. The energies of Gamma, X, L conduction valleys of Ga1-xAlxN alloy versus Al fraction x are also calculated. The information will be useful for the design of lattice mismatched heterostructure optoelectronic devices in the blue light range.

band Structure calculations on orthorhombic bulk and nanocrystalline SrY2O4

The electronic structure of SrY2O4 is calculated by using a density functional method, and the exchange and correlation have been treated by using a the generalized gradient approximation (GGA) within the scheme due to Perdew, Burke, and Ernzerhof (PBE). SrY2O4 is predicted to be a direct-gap material because the top of the valence band and the bottom of the conduction band are along the same direction at G. The bond length and the bond covalency are also calculated by using a chemical bond method.

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.

Elasticity, band structure, and piezoelectricity of BexZn1-xO alloys

Lattice constants, elasticity, band structure and piezoelectricity of hexagonal wideband gap BexZn1-xO ternary alloys are calculatedusing firstprinciples methods. The alloys' lattice constants obey Vegard's law well. As Be concentration increases, the bulk modulus and Young's modulus of the alloys increase, whereas the piezoelectricity decreases. We predict that BexZn1-xO/GaN/substrate (x = 0.022) multilayer structure can be suitable for high-frequency surface acoustic wave device applications. Our calculated results are in good agreement with experimental data and other theoretical calculations. (c) 2008 Elsevier B.V. All rights reserved.

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.

Design of shallow acceptors in ZnO: First-principles band-structure calculations

p-type doping is a great challenge for the full utilization of ZnO as short-wavelength optoelectronic material. Due to a large electronegative characteristic of oxygen, the ionization energy of acceptors in ZnO is usually too high. By analyzing the defect wave-function character, we propose several approaches to lower the acceptor ionization energy by codoping acceptors with donor or isovalent atoms. Using the first-principles band-structure method, we show that the acceptor transition energies of V-Zn-O-O can be reduced by introducing F-O next to V-Zn to reduce electronic potential, whereas the acceptor transition energy of N-O-nZn(Zn) (n=1-4) can be reduced if we replace Zn by isovalent Mg or Be to reduce the anion and cation kinetic p-d repulsion, as well as the electronic potential.

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.

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.

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.