Abstract
Ab initio calculations, based on pseudopotentials and the density-functional theory, have been made to investigate the equilibrium atomic geometry, electronic states, and bonding of the H${}_{2}$S molecule on the InP(110), GaAs(110), and GaP(110) surfaces within a dissociative adsorption model. In general, the adsorption of H${}_{2}$S on the three semiconductors shows similar behavior. The calculated average distances between the topmost InP, GaAs, and GaP layer and the sulfur atom are 1.87, 1.67, and 1.65 \AA{}, respectively. In all the cases studied here, the fundamental band gap is free of surface states, with an occupied surface state close to the valence-band maximum. The calculated electronic states are in agreement with reported angle-resolved photoemission data.
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