Abstract
We investigated various basic properties of oxygen in GaAs and AlAs by using first-principles calculations and considering the charge states and Fermi-level effect. For GaAs, the obtained stable atomic configurations and their stability showed good agreement with experimentally obtained results. We found that many features, such as a stable site, a negative-U nature, a charge-state-dependent diffusion path, and a rather high diffusion barrier height in the negatively charge state, are similar between GaAs and AlAs. Some features, however, were dependent on the host. We found that an asymmetry effect during the diffusion is pronounced in p-type host in both GaAs and AlAs, but the effect shows different characters depending on the host. O is more stable in AlAs than in GaAs. All of the obtained basic properties can be explained by three characteristics: the large electron negativity of oxygen, the strong O-Al bond, and the large polarization of AlAs hosts. From our theoretical study, the experimentally observed higher O concentration for AlAs layers in GaAs/AlAs systems can be clearly explained.
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