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

The formation and stability of a sulfur-rich surface of the zinc blende ZnS (001) single crystal have been examined by x-ray photoemission spectroscopy (XPS), low-energy electron diffraction (LEED), and density-functional theory (DFT) calculations. LEED patterns obtained from ZnS (001) surface prepared in ultrahigh vacuum conditions are compatible to the formation of the ($1\times 2$) reconstruction. Further XPS investigation is consistent with the conversion of the surface region into a sulfur-rich surface. DFT calculations support the S-richer ZnS surface hypothesis and the indirect notion of increasing in the conductivity of such a new structure.