Subsurface chemisorption of small atoms on semiconductors: B, C, and N on GaAs

Several years ago we predicted that small atoms like B will chemisorb at subsurface sites on III–V semiconductors. Although this conclusion is explained by the open structures of tetrahedrally bonded materials, it was based on detailed simulations of chemisorption via Hellmann–Feynman molecular dynamics. Subsequently, it has been discovered that B occupies a subsurface site on Si(111). Here we report further simulations of the chemisorption of small atoms—namely, B, C, and N on GaAs(110)—and conclude that subsurface chemisorption on semiconductors should be a common phenomenon.