EMPIRICAL PSEUDOPOTENTIAL BAND-STRUCTURE CALCULATION FOR ZN1-XCDXSYSE1-Y QUATERNARY ALLOY

The band structure of the Zn1-xCdxSySe1-y quaternary alloy is calculated using the empirical pseudopotential method and the virtual crystal approximation. The alloy is found to be a direct-gap semiconductor for all x and y composition. Polynomial approximation is obtained for the energy gap as a function of the composition x and y. Electron and hole effective masses are also calculated along various symmetry axes for different compositions and the results agree fairly well with available experimental values.

ELECTRONIC AND MAGNETIC-STRUCTURE OF THE TERNARY COMPOUND ND2FE17N

The electronic and the magnetic structure of the Nd2Fe17N1 phase in the family of Nd-Fe-N ternary compounds have been calculated using the first-principles, spin-polarized orthogonalized linear-combination-of-atomic-orbitals method. Results are presented in the form of site-decomposed and spin-projected partial density of states. The occupation sites of the three N atoms are determined by an average radial distribution of all possible N site configurations. Both cases of N occupying the 3b and the 18g sites are studied. The results indicate that the 6c Fe sites have the maximum and the 18h Fe sites have the minimum local moments. This is in good agreement with experiment. It is concluded that the influence on the local moment due to lattice expansion is less important compared to that due to interatomic interaction between the N atom and its neighbors. The results also show the important role of N atoms in raising the Curie temperature of this compound.

A NEW METHOD FOR MEASURING THE EFFECTIVE DIFFUSION CONSTANT OF 2-DIMENSIONAL ELECTRONS IN THE PRESENCE OF MAGNETIC-FIELDS

The transient charge response Q(t) of a two-dimensional electron gas (2DEG) in GaAs/AlxGa1-xAs heterostructures to a small pulse of the gate voltage, applied between the top gate and source electrodes in a Corbino structure, was employed to directly measure the effective diffusion constant of a 2DEG in the quantum Hall regime. The measured diffusion constant D showed a drastic change as the magnetic field was swept through the integer fillings of the Landau levels.

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.

The scattering matrix method for quantum waveguides

A scattering matrix method for investigating the electron transport in quantum waveguides is presented. By dividing the structure into a number of transverse slices, the global scattering matrix is obtained by the composition of the individual scattering matrices associated with each interface. Complicated geometries and inhomogeneous external potentials are included in the formulation. It is shown that the proposed scattering matrix method possesses many advantages over the traditional mode-matching and transfer matrix methods, especially in treating the electron wave propagation in complicated geometries. Justification for the method is provided by the unitarity of the calculated scattering matrix, and the consistency of the results with those obtained by the recursive Green's function method.

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.

Calculation of the band structure of semiconductor quantum wells using scattering matrices

The transfer-matrix method widely used in the calculation of the band structure of semiconductor quantum wells is found to have limitations due to its intrinsic numerical instability. It is pointed out that the numerical instability arises from free-propagating transfer matrices. A new scattering-matrix method is developed for the multiple-band Kane model within the envelope-function approximation. Compared with the transfer-matrix method, the proposed algorithm is found to be more efficient and stable. A four-band Kane model is used to check the validity of the method and the results are found to be in good agreement with earlier calculations.

Structure and device characteristics of AlxGa1-xAs/GaAs solar cells

AlGa1-xAs/GaAs heterostructures have been grown by two different liquid phase epitaxy (LPE) modes, i.e. the supercooled and melt-etch methods, for the fabrication of highly efficient solar cells. Typical structural characteristics observed under a transmission electron microscope (TEM), an Auger energy spectrometer (AES) and corresponding device parameters were presented. The results indicated that the P+PNN+ configuration grown by the melt-etch method could be used to produce high performance, large area solar cells with effectively reducing the defects of the substrate and improving the minority carrier collection by forming a compositionally graded region in the window layer.

A new structure of In-based ohmic contacts to n-type GaAs

Electrical, structural and reaction characteristics of In-based ohmic contacts to n-GaAs were studied. Attempts were made to form a low-band-gap interfacial phase of InGaAs to reduce the barrier height at the metal/semiconductor junction, thus yielding low-resistance, highly reliable contacts. The contacts were fabricated by e-beam sputtering Ni, NiIn and Ge targets on VPE-grown n(+)-GaAs film (approximate to 1 mu m, 2 x 10(18) cm(-3)) in ultrahigh vacuum as the structure of Ni(200 Angstrom)/NiIn(100 Angstrom)/Ge(40 Angstrom)/n(+)-GaAs/SI-GaAs, followed by rapid thermal annealing at various temperatures (500-900 degrees C). In this structure, a very thin layer of Ge was employed to play the role of heavily doping donors and diffusion limiters between In and the GaAs substrate. Indium was deposited by sputtering NiIn alloy instead of pure In in order to ensure In atoms to be distributed uniformly in the substrate; nickel was chosen to consume the excess indium and form a high-temperature alloy of Ni3In. The lowest specific contact resistivity (rho(c)) of (1.5 +/- 0.5)x 10(-6) cm(2) measured by the Transmission Line Method (TLM) was obtained after annealing at 700 degrees C for 10 s. Auger sputtering depth profile and Transmission Electron Microscopy (TEM) were used to analyze the interfacial microstructure. By correlating the interfacial microstructure to the electronical properties, InxGa1-xAs phases with a large fractional area grown epitaxially on GaAs were found to be essential for reduction of the contact resistance.

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.

First-principles investigation of the electronic structure and magnetism of eskolaite

The electronic structure and magnetism of eskolaite are studied by using first-principles calculations where the on-site Coulomb interaction and the exchange interaction are taken into account and the LSDA+U method is used.The calculated energies of magnetic configurations are very well fitted by the Heisenberg Hamiltonian with interactions in five neighbour shells; interaction with two nearest neighbours is found to be dominant. The Neel temperature is calculated in the spin-3/2 pair-cluster approximation. It is found that the measurements are in good agreement with for the values of U and J that are close to those obtained within the constrained occupation method.The band gap is of the Mott-Hubbard type.

Effect of a step quantum well structure and an electric-field on the Rashba spin splitting

Spin splitting of conduction subbands in Al_(0.3)Ga_(0.7)As/GaAs/Al_xGa_(1-x)As/Al_(0.3)Ga_(0.7)As step quantum wells induced by interface and electric field related Rashba effects is investigated theoretically by the method of finite difference. The dependence of the spin splitting on the electric field and the well structure, which is controlled by the well width and the step width, is investigated in detail. Without an external electric field, the spin splitting is induced by an in terface related Rashba term due to the built-in structure inversion asymmetry. Applying the external electric field to the step QW, the Rashba effect can be enhanced or weakened, depending on the well structure as well as the direction and the magnitude of the electric field. The spin splitting is mainly controlled by the interface related Rashba term under a negative and a stronger positive electric field, and the contribution of the electric field related Rashba term dominates in a small range of a weaker positive electric field.A method to determine the interface parameter is proposed.The results show that the step QWs might be used as spin switches.

A Numerical Method for Calculating Transmission Coefficients Across Arbitrary Potential Barriers with High Accuracy

We report a new method for calculating transmission coefficients across arbitrary potential barriers based on the Runge-Kutta method. A numerical solution of the Schrodinger equation is calculated using the Runge-Kutta method,and a new model is established to analyze the numerical results to find the transmission coefficient. This technique is applied to various cases, such as parabolic potential barrier and double-barrier structures. Transmission probability with high precision is obtained and discussed. The tunnelling current density through a MOS structure is also explored and the result coincides with the Fowler-Nordheim model,which indicates the applicability of our method.

Analysis of Si/GaAs Bonding Stresses with the Finite Element Method

In conjunction with ANSYS, we use the finite element method to analyze the bonding stresses of Si/GaAs. We also apply a numerical model to investigate a contour map and the distribution of normal stress,shearing stress,and peeling stress,taking into full consideration the thermal expansion coefficient as a function of temperature. Novel bonding structures are proposed for reducing the effect of thermal stress as compared with conventional structures. Calculations show the validity of this new structure.

Design of Tapered Rib Spot-Size Converter with Double-Cladding Structure

A novel structure of spot-size converter is designed to allow low loss and large alignment tolerance between single-mode rib waveguide devices and fiber arrays theoretically. The spot-size converter consists of a tapered rib core region and a double-cladding region. Through optimizing parameters,an expanded mode field can be tightly confined in the inner cladding and thus radiation loss be reduced largely at the tapered region. The influence of refractive index and thickness of the inner cladding on coupling loss is analyzed in particular. A novel,easy method of fabricating tapered rib spot-size converter based on silicon-on-insulator material is proposed.