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

Deng, Xingyi; Sorescu, Dan C.; Lee, Junseok

doi:10.1016/j.susc.2016.12.003

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

Journal Article · Sat Dec 31 00:00:00 EST 2016 · Surface Science

DOI:https://doi.org/10.1016/j.susc.2016.12.003· OSTI ID:1393405

Deng, Xingyi ^[1]; Sorescu, Dan C. ^[2]; Lee, Junseok ^[1]

National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); AECOM, South Park, PA (United States)
National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)

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).

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Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

Grant/Contract Number:: FE0004000

OSTI ID:: 1393405

Report Number(s):: CONTR-PUB-346; PII: S0039602816306914

Journal Information:: Surface Science, Vol. 658, Issue C; ISSN 0039-6028

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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References (29)

Inorganic semiconductor nanostructures and their field-emission applications Fang, Xiaosheng; Bando, Yoshio; Gautam, Ujjal K. J. Mater. Chem., Vol. 18, Issue 5 https://doi.org/10.1039/B712874F	journal	January 2008
Self-Assembled Highly Faceted Wurtzite-Type ZnS Single-Crystalline Nanotubes with Hexagonal Cross-Sections Yin, L. -W.; Bando, Y.; Zhan, J. -H. Advanced Materials, Vol. 17, Issue 16 https://doi.org/10.1002/adma.200401839	journal	August 2005
Synthesis of CdS and ZnS Nanowires Using Single-Source Molecular Precursors Barrelet, Carl J.; Wu, Yue; Bell, David C. Journal of the American Chemical Society, Vol. 125, Issue 38 https://doi.org/10.1021/ja036990g	journal	September 2003
Catalytic growth and photoluminescence properties of semiconductor single-crystal ZnS nanowires Wang, Yewu; Zhang, Lide; Liang, Changhao Chemical Physics Letters, Vol. 357, Issue 3-4 https://doi.org/10.1016/S0009-2614(02)00530-4	journal	May 2002
Low-Temperature Synthesis of Hexagonal (Wurtzite) ZnS Nanocrystals Zhao, Yuwen; Zhang, Yong; Zhu, Hao Journal of the American Chemical Society, Vol. 126, Issue 22 https://doi.org/10.1021/ja048650g	journal	June 2004
Generalized and Facile Synthesis of Semiconducting Metal Sulfide Nanocrystals Joo, Jin; Na, Hyon Bin; Yu, Taekyung Journal of the American Chemical Society, Vol. 125, Issue 36 https://doi.org/10.1021/ja0357902	journal	September 2003
ZnS nanostructures: From synthesis to applications Fang, Xiaosheng; Zhai, Tianyou; Gautam, Ujjal K. Progress in Materials Science, Vol. 56, Issue 2 https://doi.org/10.1016/j.pmatsci.2010.10.001	journal	February 2011
Simultaneous In Situ Formation of ZnS Nanowires in a Liquid Crystal Template by γ-Irradiation Jiang, Xuchuan; Xie, Yi; Lu, Jun Chemistry of Materials, Vol. 13, Issue 4 https://doi.org/10.1021/cm0006143	journal	March 2001
Synthesis of ZnS nanorods by annealing precursor ZnS nanoparticles in NaCl flux Lan, Chun; Hong, Kunquan; Wang, Wenzhong Solid State Communications, Vol. 125, Issue 9 https://doi.org/10.1016/S0038-1098(02)00914-6	journal	March 2003
Width-to-thickness ratio dependence on photoplastic effect of ZnS nanobelt Wei, Y.; Xu, L. H.; Tao, Y. W. Applied Physics Letters, Vol. 101, Issue 9 https://doi.org/10.1063/1.4749273	journal	August 2012
Shape and Phase Control of ZnS Nanocrystals: Template Fabrication of Wurtzite ZnS Single-Crystal Nanosheets and ZnO Flake-like Dendrites from a Lamellar Molecular Precursor ZnS·(NH2CH2CH2NH2)0.5 Yu, S. -H.; Yoshimura, M. Advanced Materials, Vol. 14, Issue 4 https://doi.org/10.1002/1521-4095(20020219)14:4<296::AID-ADMA296>3.0.CO;2-6	journal	February 2002
Graphitic Nanofilms as Precursors to Wurtzite Films: Theory Freeman, Colin L.; Claeyssens, Frederik; Allan, Neil L. Physical Review Letters, Vol. 96, Issue 6 https://doi.org/10.1103/PhysRevLett.96.066102	journal	February 2006
Observation of Depolarized ZnO(0001) Monolayers: Formation of Unreconstructed Planar Sheets Tusche, C.; Meyerheim, H. L.; Kirschner, J. Physical Review Letters, Vol. 99, Issue 2 https://doi.org/10.1103/PhysRevLett.99.026102	journal	July 2007
In Situ Observations of Free-Standing Graphene-like Mono- and Bilayer ZnO Membranes Quang, Huy T.; Bachmatiuk, Alicja; Dianat, Arezoo ACS Nano, Vol. 9, Issue 11 https://doi.org/10.1021/acsnano.5b05481	journal	October 2015
Tunable Lattice Constant and Band Gap of Single- and Few-Layer ZnO Lee, Junseok; Sorescu, Dan C.; Deng, Xingyi The Journal of Physical Chemistry Letters, Vol. 7, Issue 7 https://doi.org/10.1021/acs.jpclett.6b00432	journal	March 2016
D ₂ O Interaction with Planar ZnO(0001) Bilayer Supported on Au(111): Structures, Energetics and Influence of Hydroxyls Deng, Xingyi; Sorescu, Dan C.; Lee, Junseok The Journal of Physical Chemistry C, Vol. 120, Issue 15 https://doi.org/10.1021/acs.jpcc.6b00862	journal	April 2016
Structural and electronic bistability in ZnS single sheets and single-walled nanotubes Krainara, Norawit; Limtrakul, Jumras; Illas, Francesc Physical Review B, Vol. 83, Issue 23 https://doi.org/10.1103/PhysRevB.83.233305	journal	June 2011
Mechanical properties and stabilities of g-ZnS monolayers Peng, Qing; Han, Liang; Wen, Xiaodong RSC Advances, Vol. 5, Issue 15 https://doi.org/10.1039/C4RA13872D	journal	January 2015
Growth of Single- and Bilayer ZnO on Au(111) and Interaction with Copper Deng, Xingyi; Yao, Kun; Sun, Keju The Journal of Physical Chemistry C, Vol. 117, Issue 21 https://doi.org/10.1021/jp402008w	journal	May 2013
A Scanning Tunneling Microscopy and X-ray Photoelectron Spectroscopy Study of Electrochemically Grown ZnS Monolayers on Au(111) Gichuhi, Anthony; Shannon, Curtis; Perry, Scott S. Langmuir, Vol. 15, Issue 17 https://doi.org/10.1021/la981743p	journal	June 1999
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Tkatchenko, Alexandre; Scheffler, Matthias Physical Review Letters, Vol. 102, Issue 7 https://doi.org/10.1103/PhysRevLett.102.073005	journal	February 2009
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Theory and Application for the Scanning Tunneling Microscope Tersoff, J.; Hamann, D. R. Physical Review Letters, Vol. 50, Issue 25 https://doi.org/10.1103/PhysRevLett.50.1998	journal	June 1983
Nucleation and growth of Fe and FeO nanoparticles and films on Au(111) Khan, Neetha A.; Matranga, Christopher Surface Science, Vol. 602, Issue 4 https://doi.org/10.1016/j.susc.2007.12.027	journal	February 2008

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Ti ₂ VGe Heuslerene: theoretical prediction of a novel 2D material Boochani, Arash; Jamal, Morteza; Shahrokhi, Masoud Journal of Materials Chemistry C, Vol. 7, Issue 43 https://doi.org/10.1039/c9tc03176f	journal	January 2019

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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)

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

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