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

TL;DR

This study combines experimental and computational methods to analyze the structure and stability of a sulfur-rich ZnS (001) surface, revealing a ($1 imes 2$) reconstruction and increased conductivity.

Contribution

It provides a comprehensive investigation of the ZnS (001) surface structure using XPS, LEED, and DFT, confirming sulfur enrichment and structural reconstruction.

Findings

LEED patterns indicate a ($1 imes 2$) surface reconstruction

XPS shows surface becomes sulfur-rich

DFT supports increased conductivity in sulfur-rich surface

Abstract

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.