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Title: A Novel and Functional Single-Layer Sheet of ZnSe

Journal Article · · ACS Applied Materials and Interfaces
DOI:https://doi.org/10.1021/am505655m· OSTI ID:1185574
 [1];  [1];  [1];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

In this Communication, we report a novel singlelayer sheet of ZnSe, with a three-atomic thickness, which demonstrates a strong quantum confinement effect by exhibiting a large blue shift of 2.0 eV in its absorption edge relative to the zinc blende (ZB) bulk phase. Theoretical optical absorbance shows that the largest absorption of this ultrathin single-layer sheet of ZnSe occurs at a wavelength similar to its four-atom-thick doublelayer counterpart but with higher photoabsorption efficiency, suggesting a superior behavior on incident photon-to-current conversion efficiency for solar water splitting, among other potential applications. The results presented herein for ZnSe may be generalized to other group II-VI analogues.

Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC05-00OR22725; AC05-00OR22750; AC02-05CH11231
OSTI ID:
1185574
Journal Information:
ACS Applied Materials and Interfaces, Vol. 7, Issue 3; ISSN 1944-8244
Publisher:
American Chemical Society (ACS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 30 works
Citation information provided by
Web of Science

References (42)

Colloidal nanoplatelets with two-dimensional electronic structure journal October 2011
Fabrication of flexible and freestanding zinc chalcogenide single layers journal January 2012
Quasi 2D Colloidal CdSe Platelets with Thicknesses Controlled at the Atomic Level journal December 2008
Large-Scale Soft Colloidal Template Synthesis of 1.4 nm Thick CdSe Nanosheets journal September 2009
Continuous Transition from 3D to 1D Confinement Observed during the Formation of CdSe Nanoplatelets journal March 2011
Size/Shape-Controlled Synthesis of Colloidal CdSe Quantum Disks: Ligand and Temperature Effects journal May 2011
Formation of High-Quality CdTe, CdSe, and CdS Nanocrystals Using CdO as Precursor journal January 2001
Synthesis of CdS and ZnS Nanowires Using Single-Source Molecular Precursors journal September 2003
From Single to Multiple Atomic Layers:  A Unique Approach to the Systematic Tuning of Structures and Properties of Inorganic−Organic Hybrid Nanostructured Semiconductors journal March 2007
Electric Field Effect in Atomically Thin Carbon Films journal October 2004
Two-dimensional gas of massless Dirac fermions in graphene journal November 2005
Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene journal March 2013
Graphene Analogues of Inorganic Layered Materials journal October 2013
Graphene-analogous low-dimensional materials journal October 2013
Structures, Energetics, and Electronic Properties of Layered Materials and Nanotubes of Cadmium Chalcogenides journal November 2013
Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides journal June 2014
Two-Dimensional CdSe Nanosheets and their Interaction with Stabilizing Ligands journal October 2012
An atlas of two-dimensional materials journal January 2014
The First Covalent Organic−Inorganic Networks of Hybrid Chalcogenides:  Structures That May Lead to a New Type of Quantum Wells journal September 2000
From 1D Chain to 3D Network:  Tuning Hybrid II-VI Nanostructures and Their Optical Properties journal June 2003
Ab initiomolecular dynamics for liquid metals journal January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Projector augmented-wave method journal December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Generalized Gradient Approximation Made Simple journal October 1996
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal February 1997
Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal January 2006
Optical and energy-loss spectra of the antiferromagnetic transition metal oxides MnO, FeO, CoO, and NiO including quasiparticle and excitonic effects journal December 2012
First-Principles Optical Spectra for F Centers in MgO journal March 2012
Electronic and structural properties of zinc chalcogenides ZnX (X=S, Se, Te) journal September 2003
High-pressure phases of group-IV, III–V, and II–VI compounds journal July 2003
Observation of Depolarized ZnO(0001) Monolayers: Formation of Unreconstructed Planar Sheets journal July 2007
Growth and Surface Structure of Zinc Oxide Layers on a Pd(111) Surface journal August 2010
Electronic structure and optical properties of Zn X ( X = O , S, Se, Te): A density functional study journal April 2007
Density functional theory and the band gap problem journal March 1985
Ionization Potentials of Solids: The Importance of Vertex Corrections journal March 2014
Predictive G W calculations using plane waves and pseudopotentials journal August 2014
Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene journal October 2009
Free-floating ultrathin tin monoxide sheets for solar-driven photoelectrochemical water splitting journal January 2014
Electronic and magnetic properties of 3d transition-metal selenides from first principles journal April 2009

Cited By (7)

First-principles calculations of CdS-based nanolayers and nanotubes journal May 2018
A theoretical perspective of the enhanced photocatalytic properties achieved by forming tetragonal ZnS/ZnSe hetero-bilayer journal January 2018
Germanene on single-layer ZnSe substrate: novel electronic and optical properties journal January 2018
Recent Progress on 2D Group II‐VI Binary Chalcogenides ZnX and CdX (X = S, Se, Te): From a Theoretical Perspective journal June 2019
Simulation Evidence of Hexagonal-to-Tetragonal ZnSe Structure Transition: A Monolayer Material with a Wide-Range Tunable Direct Bandgap journal October 2015
A 2D ZnSe/BiOX vertical heterostructure as a promising photocatalyst for water splitting: a first-principles study journal November 2019
Recent Progress on 2D Group II‐VI Binary Chalcogenides ZnX and CdX (X = S, Se, Te): From a Theoretical Perspective journal September 2019

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