FIRST-PRINCIPLE SIMULATIONS OF MOLECULAR PROCESSES AT SEMICONDUCTOR SURFACES

We present an overview of basic adsorption and dynamical processes at semiconductor surfaces, studied by first-principle simulations. We hav e considered prototypical semiconductor surfaces such as GaAs(110), wh ich is the cleavage plane of GaAs, and Si(100), which is the most comm on orientation for silicon from epitaxial growth. We present an adsorp tion path and the stable configurations of a Cl-2 molecule on GaAs(110 ), as well as the equilibrium state for complete and partial monolayer adsorption of H on the same surface. We also show the dynamical evolu tion of Sit dimers on the Si(100) face: they alternate their buckling in a correlated way producing different reconstructions.