Hydrogen interaction with shallow and deep centers in GaAs

Abstract

The results of detailed theoretical investigations of the properties of atomic and diatomic H in GaAs were analyzed with the effort to give a unified picture of the H behavior in this semiconductor. All calculations were performed in the psuedopotential density-functional framework using a supercell approach. The authors studied both shallow impurities (Si and C) and deep points defects (As antisite and Ga vacancy). Generally, a simple scheme may be applied in order to describe the H interaction with shallow impurities, where a key role is played by the amphoteric character of H. More complex mechanisms are involved in the deep impurity case that are related to new, interesting effects of H incorporation in GaAs. 39 refs., 14 figs., 4 tabs.