First-principles study of GaAs„001...- 2„2Ã4... surface oxidation and passivation with H, Cl, S, F, and GaO

The interactions of oxygen atoms on the GaAs 001 2 2 4 surface and the passivation of oxidized GaAs 001 2 2 4 surface were studied by density functional theory. The results indicate that oxygen atoms adsorbed at back-bond sites satisfy the bond saturation conditions and do not induce surface gap states. However, due to the oxygen replacement of an As dimer atom at a trough site or row site, the As–As bond is broken, and gap states are produced leading to the Fermi level pinning because of unsaturated As dangling bonds. Atomic H, Cl, S, F, and the molecular species GaO were examined to passivate the unsaturated As dangling bond. The results show that H, Cl, F, and GaO can remove such gap states. It is also found that the interaction of S with the unsaturated As dangling bond does not remove the gap states, and new gap states are generated upon single S adsorption. A higher S coverage forms S–S dimer pairs which passivate two unsaturated As atoms, and removes the As-induced gap states. © 2010 American Institute of Physics. doi:10.1063/1.3369540