Abstract
The projector augmented-wave method was applied for investigation of oxygen and fluorine atom adsorption on the InSb(111) surface depending on its termination. It was shown that oxygen adsorption leads to appearance of additional surface states in the fundamental gap in case of the In-terminated surface while the density of surface states decreases for the Sb-terminated surface. Fluorine co-adsorption results in partial or complete removal of the surface state and an unpinning of the Fermi level. The increase of fluorine concentration leads to considerable changes of the near-surface-layer structure due to the penetration of both electronegative adsorbates (O and F) into the substrate.
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