A comprehensive atomic-level simulator for AlGaAs/GaAs [001] MBE

A comprehensive, quantitatively accurate, atomic-level simulator for AlGaAs/GaAs [001] MBE has been developed. The kinetic Monte Carlo method was applied within the solid-on-solid approximation, explicitly accounting for deposition, desorption and surface diffusion of both the group III and group V species. In contrast to previous efforts, the kinetic parameters of the model (neighbor interaction energies) were determined by matching model results to gallium desorption transients measured by desorption mass spectrometry (DMS) during GaAs/AlGaAs/GaAs heterointerface formation. The model reproduces these complex transients, and predicts the stoichiometry profile near the GaAs/AlGaAs heterointerface.