A Novel and Functional Single-Layer Sheet of ZnSe
Abstract
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.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- 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 Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1185574
- Grant/Contract Number:
- AC05-00OR22725; AC05-00OR22750; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Applied Materials and Interfaces
- Additional Journal Information:
- Journal Volume: 7; Journal Issue: 3; Journal ID: ISSN 1944-8244
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; BSE; DFT; GW approximation; photovoltaic; Two-dimensional materials
Citation Formats
Zhou, Jia, Sumpter, Bobby G., Kent, Paul R. C., and Huang, Jingsong. A Novel and Functional Single-Layer Sheet of ZnSe. United States: N. p., 2014.
Web. doi:10.1021/am505655m.
Zhou, Jia, Sumpter, Bobby G., Kent, Paul R. C., & Huang, Jingsong. A Novel and Functional Single-Layer Sheet of ZnSe. United States. https://doi.org/10.1021/am505655m
Zhou, Jia, Sumpter, Bobby G., Kent, Paul R. C., and Huang, Jingsong. Tue .
"A Novel and Functional Single-Layer Sheet of ZnSe". United States. https://doi.org/10.1021/am505655m. https://www.osti.gov/servlets/purl/1185574.
@article{osti_1185574,
title = {A Novel and Functional Single-Layer Sheet of ZnSe},
author = {Zhou, Jia and Sumpter, Bobby G. and Kent, Paul R. C. and Huang, Jingsong},
abstractNote = {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.},
doi = {10.1021/am505655m},
journal = {ACS Applied Materials and Interfaces},
number = 3,
volume = 7,
place = {United States},
year = {Tue Dec 23 00:00:00 EST 2014},
month = {Tue Dec 23 00:00:00 EST 2014}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 30 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Colloidal nanoplatelets with two-dimensional electronic structure
journal, October 2011
- Ithurria, S.; Tessier, M. D.; Mahler, B.
- Nature Materials, Vol. 10, Issue 12
Fabrication of flexible and freestanding zinc chalcogenide single layers
journal, January 2012
- Sun, Yongfu; Sun, Zhihu; Gao, Shan
- Nature Communications, Vol. 3, Issue 1
Quasi 2D Colloidal CdSe Platelets with Thicknesses Controlled at the Atomic Level
journal, December 2008
- Ithurria, Sandrine; Dubertret, Benoit
- Journal of the American Chemical Society, Vol. 130, Issue 49
Large-Scale Soft Colloidal Template Synthesis of 1.4 nm Thick CdSe Nanosheets
journal, September 2009
- Son, Jae Sung; Wen, Xiao-Dong; Joo, Jin
- Angewandte Chemie International Edition, Vol. 48, Issue 37
Continuous Transition from 3D to 1D Confinement Observed during the Formation of CdSe Nanoplatelets
journal, March 2011
- Ithurria, S.; Bousquet, G.; Dubertret, B.
- Journal of the American Chemical Society, Vol. 133, Issue 9
Size/Shape-Controlled Synthesis of Colloidal CdSe Quantum Disks: Ligand and Temperature Effects
journal, May 2011
- Li, Zheng; Peng, Xiaogang
- Journal of the American Chemical Society, Vol. 133, Issue 17
Formation of High-Quality CdTe, CdSe, and CdS Nanocrystals Using CdO as Precursor
journal, January 2001
- Peng, Z. Adam; Peng, Xiaogang
- Journal of the American Chemical Society, Vol. 123, Issue 1, p. 183-184
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
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
- Huang, Xiaoying; Li, Jing
- Journal of the American Chemical Society, Vol. 129, Issue 11
Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004
- Novoselov, K. S.
- Science, Vol. 306, Issue 5696, p. 666-669
Two-dimensional gas of massless Dirac fermions in graphene
journal, November 2005
- Novoselov, K. S.; Geim, A. K.; Morozov, S. V.
- Nature, Vol. 438, Issue 7065, p. 197-200
Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene
journal, March 2013
- Butler, Sheneve Z.; Hollen, Shawna M.; Cao, Linyou
- ACS Nano, Vol. 7, Issue 4, p. 2898-2926
Graphene Analogues of Inorganic Layered Materials
journal, October 2013
- Rao, C. N. R.; Ramakrishna Matte, H. S. S.; Maitra, Urmimala
- Angewandte Chemie International Edition, Vol. 52, Issue 50
Graphene-analogous low-dimensional materials
journal, October 2013
- Tang, Qing; Zhou, Zhen
- Progress in Materials Science, Vol. 58, Issue 8
Structures, Energetics, and Electronic Properties of Layered Materials and Nanotubes of Cadmium Chalcogenides
journal, November 2013
- Zhou, Jia; Huang, Jingsong; Sumpter, Bobby G.
- The Journal of Physical Chemistry C, Vol. 117, Issue 48
Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides
journal, June 2014
- Zhou, Jia; Huang, Jingsong; Sumpter, Bobby G.
- The Journal of Physical Chemistry C, Vol. 118, Issue 29
Two-Dimensional CdSe Nanosheets and their Interaction with Stabilizing Ligands
journal, October 2012
- Wen, Xiao-Dong; Hoffmann, Roald; Ashcroft, N. W.
- Advanced Materials, Vol. 25, Issue 2
An atlas of two-dimensional materials
journal, January 2014
- Miró, Pere; Audiffred, Martha; Heine, Thomas
- Chem. Soc. Rev., Vol. 43, Issue 18
The First Covalent Organic−Inorganic Networks of Hybrid Chalcogenides: Structures That May Lead to a New Type of Quantum Wells
journal, September 2000
- Huang, Xiaoying; Li, Jing; Fu, Huaxiang
- Journal of the American Chemical Society, Vol. 122, Issue 36
From 1D Chain to 3D Network: Tuning Hybrid II-VI Nanostructures and Their Optical Properties
journal, June 2003
- Huang, Xiaoying; Li, Jing; Zhang, Yong
- Journal of the American Chemical Society, Vol. 125, Issue 23
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
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
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 78, Issue 7
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006
- Grimme, Stefan
- Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
Optical and energy-loss spectra of the antiferromagnetic transition metal oxides MnO, FeO, CoO, and NiO including quasiparticle and excitonic effects
journal, December 2012
- Rödl, Claudia; Bechstedt, Friedhelm
- Physical Review B, Vol. 86, Issue 23
First-Principles Optical Spectra for Centers in MgO
journal, March 2012
- Rinke, Patrick; Schleife, André; Kioupakis, Emmanouil
- Physical Review Letters, Vol. 108, Issue 12
Electronic and structural properties of zinc chalcogenides ZnX (X=S, Se, Te)
journal, September 2003
- Gangadharan, Raje; Jayalakshmi, Vengatachalam; Kalaiselvi, Jayaraman
- Journal of Alloys and Compounds, Vol. 359, Issue 1-2
High-pressure phases of group-IV, III–V, and II–VI compounds
journal, July 2003
- Mujica, A.; Rubio, Angel; Muñoz, A.
- Reviews of Modern Physics, Vol. 75, Issue 3
Observation of Depolarized ZnO(0001) Monolayers: Formation of Unreconstructed Planar Sheets
journal, July 2007
- Tusche, C.; Meyerheim, H. L.; Kirschner, J.
- Physical Review Letters, Vol. 99, Issue 2
Growth and Surface Structure of Zinc Oxide Layers on a Pd(111) Surface
journal, August 2010
- Weirum, G.; Barcaro, G.; Fortunelli, A.
- The Journal of Physical Chemistry C, Vol. 114, Issue 36
Electronic structure and optical properties of ( S, Se, Te): A density functional study
journal, April 2007
- Karazhanov, S. Zh.; Ravindran, P.; Kjekshus, A.
- Physical Review B, Vol. 75, Issue 15
Density functional theory and the band gap problem
journal, March 1985
- Perdew, John P.
- International Journal of Quantum Chemistry, Vol. 28, Issue S19
Ionization Potentials of Solids: The Importance of Vertex Corrections
journal, March 2014
- Grüneis, Andreas; Kresse, Georg; Hinuma, Yoyo
- Physical Review Letters, Vol. 112, Issue 9
Predictive calculations using plane waves and pseudopotentials
journal, August 2014
- Klimeš, Jiří; Kaltak, Merzuk; Kresse, Georg
- Physical Review B, Vol. 90, Issue 7
Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene
journal, October 2009
- Yang, Li; Deslippe, Jack; Park, Cheol-Hwan
- Physical Review Letters, Vol. 103, Issue 18
Free-floating ultrathin tin monoxide sheets for solar-driven photoelectrochemical water splitting
journal, January 2014
- Liang, Liang; Sun, Yongfu; Lei, Fengcai
- Journal of Materials Chemistry A, Vol. 2, Issue 27
Electronic and magnetic properties of 3d transition-metal selenides from first principles
journal, April 2009
- Ding, Yi; Wang, Yanli; Ni, Jun
- Solid State Communications, Vol. 149, Issue 13-14
Works referencing / citing this record:
First-principles calculations of CdS-based nanolayers and nanotubes
journal, May 2018
- Bandura, A. V.; Kuruch, D. D.; Evarestov, R. A.
- Materials Research Express, Vol. 5, Issue 5
A theoretical perspective of the enhanced photocatalytic properties achieved by forming tetragonal ZnS/ZnSe hetero-bilayer
journal, January 2018
- Zhou, Jia; Zhen, Xiaofeng
- Physical Chemistry Chemical Physics, Vol. 20, Issue 15
Germanene on single-layer ZnSe substrate: novel electronic and optical properties
journal, January 2018
- Ye, H. Y.; Hu, F. F.; Tang, H. Y.
- Physical Chemistry Chemical Physics, Vol. 20, Issue 23
Recent Progress on 2D Group II‐VI Binary Chalcogenides ZnX and CdX (X = S, Se, Te): From a Theoretical Perspective
journal, June 2019
- Zhou, Jia
- Advanced Theory and Simulations, Vol. 2, Issue 8
Simulation Evidence of Hexagonal-to-Tetragonal ZnSe Structure Transition: A Monolayer Material with a Wide-Range Tunable Direct Bandgap
journal, October 2015
- Li, Lei; Li, Pengfei; Lu, Ning
- Advanced Science, Vol. 2, Issue 12
A 2D ZnSe/BiOX vertical heterostructure as a promising photocatalyst for water splitting: a first-principles study
journal, November 2019
- Yao, Yongsheng; Cao, Juexian; Yin, Wenjin
- Journal of Physics D: Applied Physics, Vol. 53, Issue 5
Recent Progress on 2D Group II‐VI Binary Chalcogenides ZnX and CdX (X = S, Se, Te): From a Theoretical Perspective
journal, September 2019
- Zhou, Jia
- Advanced Theory and Simulations, Vol. 2, Issue 12