Electronic states of ultrathin GaAs/AlAs superlattices.

The continuing refinement of crystal growth techniques has made possible the fabrication of semiconductor superlattices where the period can be as small as one lattice constant. Prediction of many of the properties of such systems requires a detailed description of their electronic structure. In this thesis, a self-consistent pseudopotential method which includes a parametrization scheme has been used to calculate the electronic properties of (GaAs)n(AlAs)n superlattices with n ranging from 1 to 4. The parametrization scheme is used to reproduce energy gaps at the principal symmetry points for the bulk constituents and the resulting parameter set is employed in all subsequent calculations. The n=l superlattice is found to be indirect with the conduction band minimum at R (equivalent to the zincblende L point) and all the thicker systems are pseudodirect in good agreement with experimental results. The lowest conduction band state at the zone centre for all systems is found to be mainly X-derived reflecting the importance of zone translating effects here. By analysing the states near to the band edges, the observed pattern of confinement in states of the n=l superlattice shows the band offsets to have at most a small role, in contrast to the thicker systems where a definite relationship was established. Moreover, the results suggest that Dingle's "15% rule" is consistently violated and that a valence band offset of about 30-40% is obtained which changes little with layer thickness. Attempts to study the effects of hydrostatic pressure on the n=3 superlattice were in part successful and predicted quite complex behaviour for the electronic states. Much of the discrepancy between the results obtained and the experimental data was attributed to the inadequacies of the empty-core pseudopotential to model the ions.