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Title: Tunable Lattice Constant and Band Gap of Single- and Few-Layer ZnO

Single and few-layer ZnO(0001) (ZnO( nL), n = 1–4) grown on Au(111) have been characterized via scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), and density functional theory (DFT) calculations. We find that the in-plane lattice constants of the ZnO( nL, n ≤ 3) are expanded compared to that of the bulk wurtzite ZnO(0001). The lattice constant reaches a maximum expansion of 3% in the ZnO(2L) and decreases to the bulk wurtzite ZnO value in the ZnO(4L). The band gap decreases monotonically with increasing number of ZnO layers from 4.48 eV (ZnO(1L)) to 3.42 eV (ZnO(4L)). These results suggest that a transition from a planar to the bulk-like ZnO structure occurs around the thickness of ZnO(4L). Furthermore the work also demonstrates that the lattice constant and the band gap in ultrathin ZnO can be tuned by controlling the number of layers, providing a basis for further investigation of this material.
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:
Grant/Contract Number:
FE0004000
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 7; Journal Issue: 7; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Research Org:
National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
Sponsoring Org:
USDOE Office of Fossil Energy (FE)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1478189

Lee, Junseok, Sorescu, Dan C., and Deng, Xingyi. Tunable Lattice Constant and Band Gap of Single- and Few-Layer ZnO. United States: N. p., Web. doi:10.1021/acs.jpclett.6b00432.
Lee, Junseok, Sorescu, Dan C., & Deng, Xingyi. Tunable Lattice Constant and Band Gap of Single- and Few-Layer ZnO. United States. doi:10.1021/acs.jpclett.6b00432.
Lee, Junseok, Sorescu, Dan C., and Deng, Xingyi. 2016. "Tunable Lattice Constant and Band Gap of Single- and Few-Layer ZnO". United States. doi:10.1021/acs.jpclett.6b00432. https://www.osti.gov/servlets/purl/1478189.
@article{osti_1478189,
title = {Tunable Lattice Constant and Band Gap of Single- and Few-Layer ZnO},
author = {Lee, Junseok and Sorescu, Dan C. and Deng, Xingyi},
abstractNote = {Single and few-layer ZnO(0001) (ZnO(nL), n = 1–4) grown on Au(111) have been characterized via scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), and density functional theory (DFT) calculations. We find that the in-plane lattice constants of the ZnO(nL, n ≤ 3) are expanded compared to that of the bulk wurtzite ZnO(0001). The lattice constant reaches a maximum expansion of 3% in the ZnO(2L) and decreases to the bulk wurtzite ZnO value in the ZnO(4L). The band gap decreases monotonically with increasing number of ZnO layers from 4.48 eV (ZnO(1L)) to 3.42 eV (ZnO(4L)). These results suggest that a transition from a planar to the bulk-like ZnO structure occurs around the thickness of ZnO(4L). Furthermore the work also demonstrates that the lattice constant and the band gap in ultrathin ZnO can be tuned by controlling the number of layers, providing a basis for further investigation of this material.},
doi = {10.1021/acs.jpclett.6b00432},
journal = {Journal of Physical Chemistry Letters},
number = 7,
volume = 7,
place = {United States},
year = {2016},
month = {3}
}