GROWTH OF WIDE-BAND GAP IMMISCIBLE II-VI ALLOYS BY METALORGANIC VAPOR-PHASE EPITAXY

Although metalorganic vapor phase epitaxy (MOVPE) is generally regarded as a non-equillibrium process, it can be assumed that a chemical equilibrium is established at the vapor-solid interface in the diffusion limited region of growth rate. In this paper, an equilibrium model was proposed to calculate the relation between vapor and solid compositions for II-VI ternary alloys. Metastable alloys in the miscibility gap may not be obtained when the growth temperature is lower than the critical temperature of the system. The influence of growth temperature, reactor pressure, input VI/II ratio, and input composition of group VI reactants has been calculated for ZnSSe, ZnSeTe and ZnSTe. The results are compared with experimental data for the ZnSSe and ZnSTe systems.

RESONANT TUNNELING, EIGENVALUE AND ENERGY-BAND CALCULATION FOR POTENTIAL AND PERIODIC POTENTIAL STRUCTURES

Recursion formulae for the reflection and the transmission probability amplitudes and the eigenvalue equation for multistep potential structures are derived. Using the recursion relations, a dispersion equation for periodic potential structures is presented. Some numerical results for the transmission probability of a double barrier structure with scattering centers, the lifetime of the quasi-bound state in a single quantum well with an applied field, and the miniband of a periodic potential structure are presented.

1ST PRINCIPLE CALCULATIONS OF QUASI-PARTICLE ENERGIES FOR BAND STRUCTURES OF SI AND GAAS

We have applied the Green function theory in GW approximation to calculate the quasiparticle energies for semiconductors Si and GaAs. Good agreements of the calculated excitation energies and fundamental energy gaps with the experimental band structures were achieved. We obtained the calculated fundamental gaps of Si and GaAs to be 1.22 and 1.42 eV in comparison to the experimental values of 1.17 and 1.52 eV, respectively. Ab initio pseudopotential method has been used to generate basis wavefunctions and charge densities for calculating dielectric matrix elements and electron self-energies.

SHEAR-DEFORMATION-POTENTIAL CONSTANT OF THE CONDUCTION-BAND MINIMA OF SI - EXPERIMENTAL-DETERMINATION BY THE DEEP-LEVEL CAPACITANCE TRANSIENT METHOD

The shear-deformation-potential constant XI-u of the conduction-band minima of Si has been measured by a method which we called deep-level capacitance transient under uniaxial stress. The uniaxial-stress (F) dependence of the electron emission rate e(n) from deep levels to the split conduction-band minima of Si has been analyzed. Theoretical curves are in good agreement with experimental data for the S0 and S+ deep levels in Si. The values of XI-u obtained by the method are 11.1 +/- 0.3 eV at 148.9 K and 11.3 +/- 0.3 eV at 223.6 K. The analysis and the XI-u values obtained are also valuable for symmetry determination of deep electron traps in Si.

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.

1ST PRINCIPLE CALCULATIONS OF QUASI-PARTICLE ENERGIES FOR BAND STRUCTURES OF SEMICONDUCTORS

We successfully applied the Green function theory in GW approximation to calculate the quasiparticle energies for semiconductors Si and GaAs. Ab initio pseudopotential method was adopted to generate basis wavefunctions and charge densities for calculating dielectric matrix elements and electron self-energies. To evaluate dynamical effects of screened interaction, GPP model was utilized to extend dieletric matrix elements from static results to finite frequencies. We give a full account of the theoretical background and the technical details for the first principle pseudopotential calculations of quasiparticle energies in semiconductors and insulators. Careful analyses are given for the effective and accurate evaluations of dielectric matrix elements and quasiparticle self-energies by using the symmetry properties of basis wavefunctions and eigenenergies. Good agreements between the calculated excitation energies and fundamental energy gaps and the experimental band structures were achieved.

2-DELTA-FUNCTION GENERALIZED PLASMA POLE MODEL FOR 1ST PRINCIPLE CALCULATIONS OF QUASI-PARTICLE ENERGIES IN MANY-ELECTRON SYSTEMS

To evaluate the dynamical effects of the screened interaction in the calculations of quasiparticle energies in many-electron systems a two-delta-function generalized plasma pole model (GPP) is introduced to simulate the dynamical dielectric function. The usual single delta-function GPP model has the drawback of over simplifications and for the crystals without the center of symmetry is inappropriate to describe the finite frequency behavior for dielectric function matrices. The discrete frequency summation method requires too much computation to achieve converged results since ab initio calculations of dielectric function matrices are to be carried out for many different frequencies. The two-delta GPP model is an optimization of the two approaches. We analyze the two-delta GPP model and propose a method to determine from the first principle calculations the amplitudes and effective frequencies of these delta-functions. Analytical solutions are found for the second order equations for the parameter matrices entering the model. This enables realistic applications of the method to the first principle quasiparticle calculations and makes the calculations truly adjustable parameter free.

Quantum confinement effect in thin quantum wires

The electronic states and optical transition properties of three semiconductor wires Si? GaAs, and ZnSe are studied by the empirical pseudopotential homojunction model. The energy levels, wave functions, optical transition matrix elements, and lifetimes are obtained for wires of square cross section with width from 2 to 5 (root 2a/2), where a is the lattice constant. It is found that these three kinds of wires have different quantum confinement properties. For Si wires, the energy gap is pseudodirect, and the wave function of the electronic ground state consists mainly of four bulk Delta states. The optical transition matrix elements are much smaller than that of a direct transition, and increase with decreasing wire width. Where the width of wire is 7.7 Angstrom, the Si wire changes from an indirect energy gap to a direct energy gap due to mixing of the bulk Gamma(15) state. For GaAs wires. the energy gap is also pseudodirect in the width range considered, but the optical transition matrix elements are larger than those of Si wires by two orders of magnitude for the same width. However, there is no transfer to a direct energy gap as the wire width decreases. For ZnSe wires, the energy gap is always direct, and the optical transition matrix elements are comparable to those of the direct energy gap bulk semiconductors. They decrease with decreasing wire width due to mixing of the bulk Gamma(1) state with other states. All quantum confinement properties are discussed and explained by our theoretical model and the semiconductor energy band structures derived. The calculated lifetimes of the Si wire, and the positions of photoluminescence peaks, are in good agreement with experimental results.

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.

Valence hole subbands and optical gain spectra of GaN/Ga1-xAlxN strained quantum wells

The valence hole subbands, TE and TM mode optical gains, transparency carrier density, and radiative current density of the zinc-blende GaN/Ga0.85Al0.15N strained quantum well (100 Angstrom well width) have been investigated using a 6 X 6 Hamiltonian model including the heavy hole, Light hole, and spin-orbit split-off bands. At the k = 0 point, it is found that the light hole strongly couples with the spin-orbit split-off hole, resulting in the so+lh hybrid states. The heavy hole does not couple with the light hole and the spin-orbit split-off hole. Optical transitions between the valence subbands and the conduction subbands obey the Delta n=0 selection rule. At the k not equal 0 points, there is strong band mixing among the heavy hole, light hole, and spin-orbit split-off hole. The optical transitions do not obey the Delta n=0 selection rule. The compressive strain in the GaN well region increases the energy separation between the so1+lh1 energy level and the hh1 energy level. Consequently, the compressive strain enhances the TE mode optical gain, and strongly depresses the TM mode optical gain. Even when the carrier density is as large as 10(19) cm(-3), there is no positive TM mode optical gain. The TE mode optical gain spectrum has a peak at around 3.26 eV. The transparency carrier density is 6.5 X 10(18) cm(-3), which is larger than that of GaAs quantum well. The compressive strain overall reduces the transparency carrier density. The J(rad) is 0.53 kA/cm(2) for the zero optical gain. The results obtained in this work will be useful in designing quantum well GaN laser diodes and detectors. (C) 1996 American Institute of Physics.