Revisiting Photoemission and Inverse Photoemission Spectra of Nickel Oxide from First Principles: Implications for Solar Energy Conversion
- Authors:
-
- Department of Electrical Engineering, Princeton University, Princeton, New Jersey 08544-5263, United States
- Department of Materials Science and Engineering, Technion - Israel Institute of Technology, Haifa 32000, Israel
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1179610
- Grant/Contract Number:
- SC0002120
- Resource Type:
- Published Article
- Journal Name:
- Journal of Physical Chemistry. B
- Additional Journal Information:
- Journal Name: Journal of Physical Chemistry. B Journal Volume: 118 Journal Issue: 28; Journal ID: ISSN 1520-6106
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Alidoust, Nima, Toroker, Maytal Caspary, and Carter, Emily A. Revisiting Photoemission and Inverse Photoemission Spectra of Nickel Oxide from First Principles: Implications for Solar Energy Conversion. United States: N. p., 2014.
Web. doi:10.1021/jp500878s.
Alidoust, Nima, Toroker, Maytal Caspary, & Carter, Emily A. Revisiting Photoemission and Inverse Photoemission Spectra of Nickel Oxide from First Principles: Implications for Solar Energy Conversion. United States. https://doi.org/10.1021/jp500878s
Alidoust, Nima, Toroker, Maytal Caspary, and Carter, Emily A. Thu .
"Revisiting Photoemission and Inverse Photoemission Spectra of Nickel Oxide from First Principles: Implications for Solar Energy Conversion". United States. https://doi.org/10.1021/jp500878s.
@article{osti_1179610,
title = {Revisiting Photoemission and Inverse Photoemission Spectra of Nickel Oxide from First Principles: Implications for Solar Energy Conversion},
author = {Alidoust, Nima and Toroker, Maytal Caspary and Carter, Emily A.},
abstractNote = {},
doi = {10.1021/jp500878s},
journal = {Journal of Physical Chemistry. B},
number = 28,
volume = 118,
place = {United States},
year = {Thu Apr 17 00:00:00 EDT 2014},
month = {Thu Apr 17 00:00:00 EDT 2014}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/jp500878s
https://doi.org/10.1021/jp500878s
Other availability
Cited by: 34 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:
Effective ionic radii in oxides and fluorides
journal, May 1969
- Shannon, R. D.; Prewitt, C. T.
- Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 25, Issue 5
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
Sensitized Hole Injection of Phosphorus Porphyrin into NiO: Toward New Photovoltaic Devices
journal, December 2005
- Borgström, Magnus; Blart, Errol; Boschloo, Gerrit
- The Journal of Physical Chemistry B, Vol. 109, Issue 48
First-principles modeling of localized states with the approach
journal, July 2010
- Jiang, Hong; Gomez-Abal, Ricardo I.; Rinke, Patrick
- Physical Review B, Vol. 82, Issue 4
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Band gaps and electronic structure of transition-metal compounds
journal, July 1985
- Zaanen, J.; Sawatzky, G. A.; Allen, J. W.
- Physical Review Letters, Vol. 55, Issue 4
Dye-sensitized nanostructured tandem cell-first demonstrated cell with a dye-sensitized photocathode
journal, May 2000
- He, Jianjun; Lindström, Henrik; Hagfeldt, Anders
- Solar Energy Materials and Solar Cells, Vol. 62, Issue 3
Quantum Phenomena in Clusters and Nanostructures
book, January 2003
- Khanna, S. N.; Castleman, A. W.
- Springer Series in Cluster Physics
Fabrication and Dye-Sensitized Solar Cell Performance of Nanostructured NiO/Coumarin 343 Photocathodes
journal, January 2008
- Mizoguchi, Yu; Fujihara, Shinobu
- Electrochemical and Solid-State Letters, Vol. 11, Issue 8
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
journal, January 1985
- Hay, P. Jeffrey; Wadt, Willard R.
- The Journal of Chemical Physics, Vol. 82, Issue 1, p. 299-310
Dye-sensitized nickel(II)oxide photocathodes for tandem solar cell applications
journal, June 2008
- Nattestad, Andrew; Ferguson, Michael; Kerr, Robert
- Nanotechnology, Vol. 19, Issue 29
Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark
journal, January 2011
- Liao, Peilin; Carter, Emily A.
- Physical Chemistry Chemical Physics, Vol. 13, Issue 33
New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides
journal, January 2013
- Liao, Peilin; Carter, Emily A.
- Chem. Soc. Rev., Vol. 42, Issue 6
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Improved photocurrents for p-type dye-sensitized solar cells using nano-structured nickel(ii) oxide microballs
journal, January 2012
- Powar, Satvasheel; Wu, Qiang; Weidelener, Martin
- Energy & Environmental Science, Vol. 5, Issue 10
Electronic structure of Li-doped NiO
journal, January 1992
- van Elp, J.; Eskes, H.; Kuiper, P.
- Physical Review B, Vol. 45, Issue 4
Energy‐adjusted a b i n i t i o pseudopotentials for the first row transition elements
journal, January 1987
- Dolg, M.; Wedig, U.; Stoll, H.
- The Journal of Chemical Physics, Vol. 86, Issue 2
Character of Holes in and Their Magnetic Behavior
journal, January 1989
- Kuiper, P.; Kruizinga, G.; Ghijsen, J.
- Physical Review Letters, Vol. 62, Issue 2
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 124, Issue 21
Photoelectrochemistry of Mesoporous NiO Electrodes in Iodide/Triiodide Electrolytes
journal, November 2007
- Zhu, Hongjun; Hagfeldt, Anders; Boschloo, Gerrit
- The Journal of Physical Chemistry C, Vol. 111, Issue 47
Charge order in magnetite. An LDA+ U study
journal, March 2005
- Madsen, G. K. H.; Novák, P.
- Europhysics Letters (EPL), Vol. 69, Issue 5
Macmolplt: a graphical user interface for GAMESS
journal, June 1998
- Bode, Brett M.; Gordon, Mark S.
- Journal of Molecular Graphics and Modelling, Vol. 16, Issue 3, p. 133-138
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Density-functional theory and NiO photoemission spectra
journal, December 1993
- Anisimov, V. I.; Solovyev, I. V.; Korotin, M. A.
- Physical Review B, Vol. 48, Issue 23
Ab initio evaluation of Coulomb and exchange parameters for calculations
journal, October 2007
- Mosey, Nicholas J.; Carter, Emily A.
- Physical Review B, Vol. 76, Issue 15
All-Electron Self-Consistent Approximation: Application to Si, MnO, and NiO
journal, September 2004
- Faleev, Sergey V.; van Schilfgaarde, Mark; Kotani, Takao
- Physical Review Letters, Vol. 93, Issue 12
Dye-Sensitized Nanostructured p-Type Nickel Oxide Film as a Photocathode for a Solar Cell
journal, October 1999
- He, Jianjun; Lindström, Henrik; Hagfeldt, Anders
- The Journal of Physical Chemistry B, Vol. 103, Issue 42
Photoinduced Ultrafast Dynamics of Coumarin 343 Sensitized p-Type-Nanostructured NiO Films
journal, October 2005
- Morandeira, Ana; Boschloo, Gerrit; Hagfeldt, Anders
- The Journal of Physical Chemistry B, Vol. 109, Issue 41
The electronic structure of h.c.p. Ytterbium
journal, October 1971
- Jepson, O.; Anderson, O. K.
- Solid State Communications, Vol. 9, Issue 20
Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype
journal, January 2012
- Kanan, Dalal K.; Sharifzadeh, Sahar; Carter, Emily A.
- Chemical Physics Letters, Vol. 519-520, p. 18-24
The Basis of the Electron Theory of Metals, with Special Reference to the Transition Metals
journal, July 1949
- Mott, N. F.
- Proceedings of the Physical Society. Section A, Vol. 62, Issue 7
p-Type semiconducting nickel oxide as an efficiency-enhancing anode interfacial layer in polymer bulk-heterojunction solar cells
journal, February 2008
- Irwin, M. D.; Buchholz, D. B.; Hains, A. W.
- Proceedings of the National Academy of Sciences, Vol. 105, Issue 8, p. 2783-2787
Significant Reduction in NiO Band Gap Upon Formation of Li x Ni 1− x O alloys: Applications To Solar Energy Conversion
journal, November 2013
- Alidoust, Nima; Toroker, Maytal Caspary; Keith, John A.
- ChemSusChem, Vol. 7, Issue 1
Highly efficient photocathodes for dye-sensitized tandem solar cells
journal, November 2009
- Nattestad, A.; Mozer, A. J.; Fischer, M. K. R.
- Nature Materials, Vol. 9, Issue 1
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980
- Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M.
- Chemical Physics, Vol. 48, Issue 2
Valence-band photoemission and optical absorption in nickel compounds
journal, July 1984
- Fujimori, Atsushi; Minami, Fujio
- Physical Review B, Vol. 30, Issue 2
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
Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
journal, July 2008
- Mosey, Nicholas J.; Liao, Peilin; Carter, Emily A.
- The Journal of Chemical Physics, Vol. 129, Issue 1
Solar Water Splitting: Progress Using Hematite (α-Fe2O3) Photoelectrodes
journal, March 2011
- Sivula, Kevin; Le Formal, Florian; Grätzel, Michael
- ChemSusChem, Vol. 4, Issue 4
Improved Photon-to-Current Conversion Efficiency with a Nanoporous p-Type NiO Electrode by the Use of a Sensitizer-Acceptor Dyad
journal, February 2008
- Morandeira, Ana; Fortage, Jérôme; Edvinsson, Tomas
- The Journal of Physical Chemistry C, Vol. 112, Issue 5
Crystallography and Domain Walls in Antiferromagnetic NiO Crystals
journal, September 1960
- Slack, Glen A.
- Journal of Applied Physics, Vol. 31, Issue 9
General atomic and molecular electronic structure system
journal, November 1993
- Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.
- Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363
Charge-Transfer Processes in Dye-Sensitized NiO Solar Cells
journal, September 2008
- Mori, Shogo; Fukuda, Shunya; Sumikura, Seiichi
- The Journal of Physical Chemistry C, Vol. 112, Issue 41
Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO
journal, December 2000
- Bengone, O.; Alouani, M.; Blöchl, P.
- Physical Review B, Vol. 62, Issue 24
Photo-electrochemical hydrogen generation from water using solar energy. Materials-related aspects
journal, October 2002
- Bak, T.; Nowotny, J.; Rekas, M.
- International Journal of Hydrogen Energy, Vol. 27, Issue 10
Transition metal oxide alloys as potential solar energy conversion materials
journal, January 2013
- Toroker, Maytal Caspary; Carter, Emily A.
- Journal of Materials Chemistry A, Vol. 1, Issue 7
Electronic structure of NiO and related 3d-transition-metal compounds
journal, April 1994
- Hüfner, S.
- Advances in Physics, Vol. 43, Issue 2
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965
- Hedin, Lars
- Physical Review, Vol. 139, Issue 3A
Importance of reference Hamiltonians containing exact exchange for accurate one-shot calculations of Cu O
journal, June 2012
- Isseroff, Leah Y.; Carter, Emily A.
- Physical Review B, Vol. 85, Issue 23
Lattice parameter, microstrains and non-stoichiometry in NiO. Comparison between mosaic microcrystals and quasi-perfect single microcrystals
journal, August 1979
- Fiévet, F.; Germi, P.; de Bergevin, F.
- Journal of Applied Crystallography, Vol. 12, Issue 4
Synthesis, Photophysics, and Photovoltaic Studies of Ruthenium Cyclometalated Complexes as Sensitizers for p-Type NiO Dye-Sensitized Solar Cells
journal, August 2012
- Ji, Zhiqiang; Natu, Gayatri; Huang, Zhongjie
- The Journal of Physical Chemistry C, Vol. 116, Issue 32
Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991
- Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
- Physical Review B, Vol. 44, Issue 3, p. 943-954
Electron correlations in narrow energy bands
journal, November 1963
- Hubbard, J.
- Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 276, Issue 1365, p. 238-257
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
journal, January 1985
- Wadt, Willard R.; Hay, P. Jeffrey
- The Journal of Chemical Physics, Vol. 82, Issue 1
The optical gap of NiO
journal, June 1992
- H�fner, S.; Steiner, P.; Sander, I.
- Zeitschrift f�r Physik B Condensed Matter, Vol. 86, Issue 2
Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO
journal, June 2009
- Rödl, C.; Fuchs, F.; Furthmüller, J.
- Physical Review B, Vol. 79, Issue 23
Direct and Temperature-Modulated Reflectance Spectra of MnO, CoO, and NiO
journal, November 1972
- Messick, L.; Walker, W. C.; Glosser, R.
- Physical Review B, Vol. 6, Issue 10
Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994
- Blöchl, Peter E.; Jepsen, O.; Andersen, O. K.
- Physical Review B, Vol. 49, Issue 23
Direct splitting of water under visible light irradiation with an oxide semiconductor photocatalyst
journal, December 2001
- Zou, Zhigang; Ye, Jinhua; Sayama, Kazuhiro
- Nature, Vol. 414, Issue 6864
Band theory of insulating transition-metal monoxides: Band-structure calculations
journal, October 1984
- Terakura, K.; Oguchi, T.; Williams, A. R.
- Physical Review B, Vol. 30, Issue 8
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972
- Hehre, W. J.; Ditchfield, R.; Pople, J. A.
- The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261