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Title: Single-layer ZnS supported on Au(111): A combined XPS, LEED, STM and DFT study

Single-layer of ZnS, consisting of one atomic layer of ZnS(111) plane, has been grown on Au(111) and characterized using X-ray photoelectron spectroscopy (XPS), low energy electron diffraction (LEED) and scanning tunneling microscopy (STM). While the LEED measurement indicates a coincidence structure of ZnS-(3×3)/Au(111)-(4×4), high resolution STM images reveal hexagonal unit cells of 6.7×6.7 Å 2 and 11.6×11.6 Å 2, corresponding to √3 and 3 times the unit cell of the ideal zincblende ZnS-(1×1), respectively, depending on the tunneling conditions. Calculations based on density functional theory (DFT) indicate a significantly reconstructed non-planar structure of ZnS single-layer on Au(111) with 2/3 of the S anions being located nearly in the plane of the Zn cations and the rest 1/3 of the S anions protruding above the Zn plane. In conclusion, the calculated STM image shows similar characteristics to those of the experimental STM image. Additionally, the DFT calculations reveal the different bonding nature of the S anions in ZnS single-layer supported on Au(111).
Authors:
 [1] ;  [2] ;  [1]
  1. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); AECOM, South Park, PA (United States)
  2. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
Publication Date:
Report Number(s):
CONTR-PUB-346
Journal ID: ISSN 0039-6028; PII: S0039602816306914
Grant/Contract Number:
FE0004000
Type:
Accepted Manuscript
Journal Name:
Surface Science
Additional Journal Information:
Journal Volume: 658; Journal Issue: C; Journal ID: ISSN 0039-6028
Publisher:
Elsevier
Research Org:
National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States)
Sponsoring Org:
USDOE Office of Fossil Energy (FE)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ZnS single-layer; Ultrathin materials; X-ray photoelectron spectroscopy (XPS); Low energy electron diffraction (LEED); Scanning tunneling microscopy (STM); Density functional theory (DFT)
OSTI Identifier:
1393405