Using a first-principles pseudopotential technique within a generalized gradient approximation of the density functional theory, we have investigated the mechanism of adsorption of molecular oxygen on the CdTe(110) surface. The determination of the more favorables structures and their formation through the activation barrier analysis indicates that the formation can occur in the regimes of low and high temperatures. According to our calculations it was verified that in the regime of low temperatures the oxygen molecule binds exclusively to Cd at the topmost site through Cd-O-O or Cd-O2 bonds. The electronic band structure presents a characteristic state like a double acceptor defect. In the high temperature regime the molecule adsorbs between Cd of the surface and Te of the subsurface, breaking Cd-Te bond and causing an upward dislocation of Cd from the subsurface. In this regime of high temperatures the complex presents Cd-O, Cd-O2, Te-O and O-O bonds and the electronic band structure is almost free of gap of states.
Oxidation mechanism; First-principles pseudopotential technique; CdTe(110)
