Zinc blende ZnS (001) surface structure investigated by XPS, LEED, and DFT

Author(s)

Oliveira, Pablo ; Arrouvel, Corinne ; Stavale, Fernando

• Document type: Journal article
• Source: VACUUM; v. 229, p. 7-pg., 2024-08-27.

Abstract

The formation and stability of the zinc blende ZnS (001) single crystal surface have been examined by x-ray photoemission spectroscopy (XPS), low-energy electron diffraction (LEED), and density-functional theory (DFT) calculations. LEED patterns obtained from the ZnS (001) surface prepared in ultrahigh vacuum conditions at 1420 K reveal the formation of a (1 x 2) reconstructed structure. Surface chemical characterization performed by XPS indicates that the surface region consists of a Zn-deficient (sulfur-rich) phase. Our DFT theoretical calculations confirm that the ZnS (001) (1x2) surface structure is energetically favorable and consists of a Znterminated topmost surface layer stabilized by Zn-vacancies. The calculations also suggest that the remaining Zn-cations on the surface are displaced inward, driven by surface energy minimization related to zinc-blend ZnS (001) polar nature. Notably, the observed surface structural modifications have potential implications for the ZnS physical and chemical properties. (AU)

• FAPESP's process: 22/12650-9 - Natural hydrogen in Brazil: prospection for a green business
• Grantee: Corinne Arrouvel
• Support Opportunities: Regular Research Grants