Variations in first principles calculated defect energies in GaAs and their effect on practical predictions

Abstract

There is an abundant literature on calculations of formation and ionization energies of point defects in GaAs. Since most of these energies, especially the formation energies, are difficult to measure, the calculations are primary means of obtaining their values. However, based on the assumptions of the calculations, the reported values differ greatly among the various calculations. In this paper we discuss the sources of errors and their impact on practical predictions valuable in GaAs device fabrication. In particular, we have compared a large set of computed energies and selected the most appropriate values. Then, in the context of GaAs material quality, we investigated the impact of errors in calculation of formation energies on the performance of the GaAs substrate for device fabrication. We find that in spite of the errors inherent in ab initio calculations, it is possible to correctly predict the behaviour of GaAs substrate.