An ab initio cluster study of atomic oxygen chemisorption on Ga-rich GaAs(100) (2x1) and beta(4x2) surfaces

Abstract

Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials for gallium and arsenic have been used to investigate the chemisorption of atomic oxygen on the Ga-rich GaAs (100) (2 x 1) and beta(4 x 2) surfaces. Finite sized hydrogen saturated clusters with the experimental zinc-blende lattice constant of 5.654 angstroms and the energy optimized surface Ga dimer bond length of 2.758 angstroms have been used to model the semiconductor surface. We present the energetics of chemisorption on the (100) surface layer including adsorption beneath the surface layer at two interstitial sites. Chemisorption energies, nearest surface neighbor Ga-O bond lengths, and homo-lumo gaps are reported for all considered sites of chemisorption and compared with published results in the literature on O adsorption on the GaAs surface. Results are also compared with our previous results on hydrogen chemisorption on the same GaAs surface. Possibilities of transition of the surface from a semi-conducting state to a semi-insulating state are also discussed.