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.

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.

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.

Temperature-stimulated abnormal annealing of neutron-induced damage in high-resistivity silicon detectors

Neutron-irradiated high-resistivity silicon detectors have been subjected to elevated temperature annealing (ETA). It has been found that both detector full depletion voltage and leakage current exhibit abnormal annealing (or ''reverse annealing'') behaviour for highly irradiated detectors: increase with ETA. Laser induced current measurements indicate a net increase of acceptor type space charges associated with the full depletion voltage increase after ETA. Current deep level transient spectroscopy (I-DLTS) and thermally stimulated current (TSC) data show that the dominant effect is the increase of a level at 0.39 eV below the conduction band (E(c) - 0.39 eV) or a level above the valence band (E(v) + 0.39 eV). Candidates tentatively identified for this level are the singly charged double vacancy (V-V-) level at E(c) - 0.39 eV, the carbon interstitial-oxygen interstitial (C-i-O-i) level at E(v) + 0.36 eV, and/or the tri-vacancy-oxygen center (V3O) at E(v) + 0.40 eV.

The effect of low temperature GaAs nucleation on the growth of GaN on Silicon (001) during MOVPE process

High quality cubic GaN was grown on Silicon (001) by metalorganic vapor phase epitaxy (MOVPE) using a GaAs nucleation layer grown at low temperature. The influence of various nucleation conditions on the GaN epilayers' quality was investigated. We found that the GaAs nucleation layer grown by atomic layer epitaxy (ALE) could improve the quality of GaN films by depressing the formation of mixed phase. Photoluminescence (PL) and X-ray diffraction were used to characterize the properties of GaN epilayers. High quality GaN epilayers with PL full width at half maximum (FWHM) of 130meV at room temperature and X-ray FWHM of 70 arc-min were obtained by using 10-20nm GaAs nucleation layer grown by ALE.

Aluminum induced crystallization of strongly (111) oriented polycrystalline silicon thin film and nucleation analysis

A polycrystalline silicon thin film was fabricated on glass substrate by means of aluminum induced crystallization (AIC). Al and alpha-Si layers were deposited by magnetron sputtering respectively and annealed at 480A degrees C for 1 h to realize layer exchange. The polycrystalline silicon thin film was continuous and strongly (111) oriented. By analyzing the structure variation of the oxidation membrane and lattice mismatch between gamma-Al2O3 and Si, it was concluded that aluminum promoted the formation of (111) oriented silicon nucleus by controlling the orientation of gamma-Al2O3, which was formed at the early stage of annealing.