Single-layer ZnS supported on Au(111): A combined XPS, LEED, STM and DFT study
Abstract
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 Å2 and 11.6×11.6 Å2, 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:
-
- National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); AECOM, South Park, PA (United States)
- National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
- Publication Date:
- Research Org.:
- National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV (United States)
- Sponsoring Org.:
- USDOE Office of Fossil Energy (FE)
- OSTI Identifier:
- 1393405
- Report Number(s):
- CONTR-PUB-346
Journal ID: ISSN 0039-6028; PII: S0039602816306914
- Grant/Contract Number:
- FE0004000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Surface Science
- Additional Journal Information:
- Journal Volume: 658; Journal Issue: C; Journal ID: ISSN 0039-6028
- Publisher:
- Elsevier
- 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)
Citation Formats
Deng, Xingyi, Sorescu, Dan C., and Lee, Junseok. Single-layer ZnS supported on Au(111): A combined XPS, LEED, STM and DFT study. United States: N. p., 2016.
Web. doi:10.1016/j.susc.2016.12.003.
Deng, Xingyi, Sorescu, Dan C., & Lee, Junseok. Single-layer ZnS supported on Au(111): A combined XPS, LEED, STM and DFT study. United States. https://doi.org/10.1016/j.susc.2016.12.003
Deng, Xingyi, Sorescu, Dan C., and Lee, Junseok. Sat .
"Single-layer ZnS supported on Au(111): A combined XPS, LEED, STM and DFT study". United States. https://doi.org/10.1016/j.susc.2016.12.003. https://www.osti.gov/servlets/purl/1393405.
@article{osti_1393405,
title = {Single-layer ZnS supported on Au(111): A combined XPS, LEED, STM and DFT study},
author = {Deng, Xingyi and Sorescu, Dan C. and Lee, Junseok},
abstractNote = {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 Å2 and 11.6×11.6 Å2, 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).},
doi = {10.1016/j.susc.2016.12.003},
journal = {Surface Science},
number = C,
volume = 658,
place = {United States},
year = {Sat Dec 31 00:00:00 EST 2016},
month = {Sat Dec 31 00:00:00 EST 2016}
}
Web of Science
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