Адсорбция фтора и коадсобрция фтора и кислорода на In-обогащенной поверхности InSb(111)

Abstract

The oxygen and fluorine adsorption and their coadsorption on the InSb(111)-(1×1) surface have been studied by the projector augmented-wave method within density functional theory. The indium top site was found to be the most energetically favorable for fluorine adsorption, whereas oxygen prefers to be bonded to the bridge site between two In atoms. It is shown that the oxygen-induced surface states are completely or partly removed from the band gap by fluorine coadsorption if it forms bonds with the indium atoms involved in an interaction with oxygen. An increase of fluorine concentration and its coadsorption bring about appreciable structural changes in the near-surface layers due to the penetration of both oxygen and fluorine atoms into the substrate.