Investigation of the Ga-rich GaAs(001) Surface Reconstructions Stability and Interaction with Halogens

Abstract

Atomic and electronic structures for a number of GaAs(001) surface geometries were studied within the density functional theory in order to re-examine the energy stability of surface reconstructions in the Ga-rich limit. It was shown that among geometries with (42) symmetry so-called ζ-model is most stable but the energetically favored Ga-rich (24) reconstructions are stabilized by dimerized Ga and As atoms. Our calculations predict the coexistence of (24) and (44) reconstructions on GaAs(001) in the Ga-rich limit. Comparative study of the halogens (F, Cl, I) adsorption on the -GaAs(001)-(42) surface were performed. The energetically preferable positions for all considered halogens are found on-top sites above dimerized and nondimerized Ga atoms. The electronic properties of the semiconductor surface and its change upon halogen adsorption are discussed. It was shown that the interaction of halogen with the Ga dimerized at-oms leads to the weakening of the chemical bonds between surface atoms that determines the initial stage of surface etching. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/35317