Atomic structure of the Se-passivated GaAs(001) surface revisited

We present a combined experimental and theoretical study of the Se-treated GaAs(001)-( 2× 1 ) surface. The ( 2× 1 ) structure with the two-fold coordinated Se atom at the outermost layer and the three-fold coordinated Se atom at the third layer was found to be energetically stable and agrees well with the experimental data from scanning tunneling microscopy, low energy electron diffraction, and x-ray photoelectron spectroscopy. This atomic geometry accounts for the improved stability of the Se-treated surface against the oxidation. The present result allows us to address a long-standing question on the structure of the Se-passivated GaAs surface, and will leads us to a more complete understanding of the physical origin of the electrical and chemical passivation of Se-treated GaAs surface.