Abstract: We performed a detailed investigation of the oxidation of the technologically relevant GaAs(001)-beta 2(2x4) surface via density functional calculations. The purpose is to gain insights on the atomistic mechanisms and local bondings that underlie the degradation of the surface properties once exposed to oxygen. The study comprises the adsorption of single O atoms, through the sampling of several adsorption sites, and the subsequent formation of the O adsorbate at increasing coverage by taking into account multiple-atom adsorption. Based on the evaluation of the energetics and the structural properties of the atomistic models generated, the results here reported delineate a consistent picture of the initial stage of the surface oxidation: (i) at low coverage, in the limit of single O insertions, oxygen is incorporated on the surface forming a twofold-bridging Ga-O-As bond; (ii) at increasing coverage, as multiple O atoms are involved, this is accompanied by the formation of a threefold-coordinated bond (with two Ga and one As atoms); (iii) the latter has important implications regarding the electronic properties of the adsorbate since this O bonding may result in the formation of As dangling bonds. Moreover, a clear trend of increased energy gain for the incorporation of neighboring O atoms compared to single O insertions indicates that the formation of oxide clusters is favored over a regime of uniform oxidation. Our findings provide a detailed description of the O bonding and stress the importance of modeling the adsorption of multiple O atoms for an accurate description of the surface oxidation.

Abstract: Quantum mechanical coupling and strain in two vertically arranged InP/InGaP quantum dots is studied as a function of the size of the dots and the spacer thickness. The strain distribution is determined by the continuum mechanical model, while the single-band effective-mass equation and the multiband k (.) p theory are employed to compute the conduction and valence band energy levels, respectively. The exciton states are obtained from an exact diagonalization approach, and we also compute the oscillator strength for recombination. We found that the light holes are confined by strain to the spacer, which is the reason that the hole states exhibit coupling at much larger distances as compared with the electrons. At small d, the doublet structure of the hole energy levels arises as a consequence of the relocation of the light hole from the matrix to the regions located-outside the stack, close to the dot-matrix interface. When d varies, the exciton ground state exhibits numerous anticrossings with other states, which are related to the changing spatial localization of the hole as a function of d. The oscillator strength of the exciton recombination is strongly reduced in a certain range of spacer thicknesses, which effectively turns a bright exciton state into a dark one. This effect is associated with anticrossings between exciton energy levels.

Abstract: A combination of infrared spectroscopy and magnetotransport is used to investigate the impurity band and the magnetic-field-induced metal-insulator transition in n-type GaAs/AlxGa1-xAs superlattices. The dropping of the Fermi level from the conduction band into the impurity band upon increasing magnetic field is observed in a sample doped to n=4n(c), where n(c) is the critical density according to the Mott criterion. The metal-insulator transition takes place while the Fermi level is in the impurity band, with no qualitative change from the metallic to the insulating side. Due to the anisotropy of the superlattice band structure, the metal-insulator transition is shifted to higher magnetic field, when the magnetic field is tilted away from the growth axis towards the layer planes.