Adsorption of molecular oxygen on the reconstructed β2(2 × 4)-GaAs(0 0 1) surface: A first-principles study

In this work, first-principles modeling techniques are used to investigate the mechanism(s) of adsorption of molecular oxygen on the GaAs(0 0 1)-(2 × 4) surface. The reaction of adsorption was modeled using ab-initio molecular dynamics at constant temperature for two thermal regimes, i.e. 300 K and 680 K, respectively. The resulting adsorbate configurations were relaxed using density functional theory and the adsorption energies were subsequently computed. Our results suggest a dominant mechanism of adsorption described by molecular dissociation, followed by oxygen insertion in the Ga–As bonds, bridging Ga–O–As chemical bonds. The electronic properties of the clean reconstructed GaAs(0 0 1) surface and the ones obtained after O2 adsorption were computed. It is found that for the most stable adsorbate configuration, where oxygen is incorporated in a Ga–O–As unit, the associated density of electronic states is free of defect levels within the GaAs band gap region.