DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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:
 [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:
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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 13 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Inorganic semiconductor nanostructures and their field-emission applications
journal, January 2008

  • Fang, Xiaosheng; Bando, Yoshio; Gautam, Ujjal K.
  • J. Mater. Chem., Vol. 18, Issue 5
  • DOI: 10.1039/B712874F

Self-Assembled Highly Faceted Wurtzite-Type ZnS Single-Crystalline Nanotubes with Hexagonal Cross-Sections
journal, August 2005


Synthesis of CdS and ZnS Nanowires Using Single-Source Molecular Precursors
journal, September 2003

  • Barrelet, Carl J.; Wu, Yue; Bell, David C.
  • Journal of the American Chemical Society, Vol. 125, Issue 38
  • DOI: 10.1021/ja036990g

Catalytic growth and photoluminescence properties of semiconductor single-crystal ZnS nanowires
journal, May 2002


Low-Temperature Synthesis of Hexagonal (Wurtzite) ZnS Nanocrystals
journal, June 2004

  • Zhao, Yuwen; Zhang, Yong; Zhu, Hao
  • Journal of the American Chemical Society, Vol. 126, Issue 22
  • DOI: 10.1021/ja048650g

Generalized and Facile Synthesis of Semiconducting Metal Sulfide Nanocrystals
journal, September 2003

  • Joo, Jin; Na, Hyon Bin; Yu, Taekyung
  • Journal of the American Chemical Society, Vol. 125, Issue 36
  • DOI: 10.1021/ja0357902

ZnS nanostructures: From synthesis to applications
journal, February 2011


Simultaneous In Situ Formation of ZnS Nanowires in a Liquid Crystal Template by γ-Irradiation
journal, March 2001

  • Jiang, Xuchuan; Xie, Yi; Lu, Jun
  • Chemistry of Materials, Vol. 13, Issue 4
  • DOI: 10.1021/cm0006143

Synthesis of ZnS nanorods by annealing precursor ZnS nanoparticles in NaCl flux
journal, March 2003


Width-to-thickness ratio dependence on photoplastic effect of ZnS nanobelt
journal, August 2012

  • Wei, Y.; Xu, L. H.; Tao, Y. W.
  • Applied Physics Letters, Vol. 101, Issue 9
  • DOI: 10.1063/1.4749273

Graphitic Nanofilms as Precursors to Wurtzite Films: Theory
journal, February 2006


Observation of Depolarized ZnO(0001) Monolayers: Formation of Unreconstructed Planar Sheets
journal, July 2007


In Situ Observations of Free-Standing Graphene-like Mono- and Bilayer ZnO Membranes
journal, October 2015


Tunable Lattice Constant and Band Gap of Single- and Few-Layer ZnO
journal, March 2016

  • Lee, Junseok; Sorescu, Dan C.; Deng, Xingyi
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 7
  • DOI: 10.1021/acs.jpclett.6b00432

D 2 O Interaction with Planar ZnO(0001) Bilayer Supported on Au(111): Structures, Energetics and Influence of Hydroxyls
journal, April 2016

  • Deng, Xingyi; Sorescu, Dan C.; Lee, Junseok
  • The Journal of Physical Chemistry C, Vol. 120, Issue 15
  • DOI: 10.1021/acs.jpcc.6b00862

Structural and electronic bistability in ZnS single sheets and single-walled nanotubes
journal, June 2011


Mechanical properties and stabilities of g-ZnS monolayers
journal, January 2015

  • Peng, Qing; Han, Liang; Wen, Xiaodong
  • RSC Advances, Vol. 5, Issue 15
  • DOI: 10.1039/C4RA13872D

Growth of Single- and Bilayer ZnO on Au(111) and Interaction with Copper
journal, May 2013

  • Deng, Xingyi; Yao, Kun; Sun, Keju
  • The Journal of Physical Chemistry C, Vol. 117, Issue 21
  • DOI: 10.1021/jp402008w

A Scanning Tunneling Microscopy and X-ray Photoelectron Spectroscopy Study of Electrochemically Grown ZnS Monolayers on Au(111)
journal, June 1999

  • Gichuhi, Anthony; Shannon, Curtis; Perry, Scott S.
  • Langmuir, Vol. 15, Issue 17
  • DOI: 10.1021/la981743p

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Theory and Application for the Scanning Tunneling Microscope
journal, June 1983


Nucleation and growth of Fe and FeO nanoparticles and films on Au(111)
journal, February 2008


Works referencing / citing this record:

Planar graphitic ZnS, buckling ZnS monolayers and rolled-up nanotubes as nonlinear optical materials: first-principles simulation
journal, January 2019

  • Hu, Lei; Yi, Wencai; Tang, Jianting
  • RSC Advances, Vol. 9, Issue 44
  • DOI: 10.1039/c9ra05419g

Ti 2 VGe Heuslerene: theoretical prediction of a novel 2D material
journal, January 2019

  • Boochani, Arash; Jamal, Morteza; Shahrokhi, Masoud
  • Journal of Materials Chemistry C, Vol. 7, Issue 43
  • DOI: 10.1039/c9tc03176f