First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces
Abstract
A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b₁ energy level in water. The application to the specific cases of nonpolar (101¯0 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.
- Authors:
-
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1182496
- Alternate Identifier(s):
- OSTI ID: 1181615
- Report Number(s):
- BNL-107392-2015-JA
Journal ID: ISSN 0031-9007; PRLTAO; R&D Project: CO045; KC0301020
- Grant/Contract Number:
- SC00112704; AC02-98CH10886; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 113; Journal Issue: 17; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Kharche, Neerav, Muckerman, James T., and Hybertsen, Mark S. First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces. United States: N. p., 2014.
Web. doi:10.1103/PhysRevLett.113.176802.
Kharche, Neerav, Muckerman, James T., & Hybertsen, Mark S. First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces. United States. https://doi.org/10.1103/PhysRevLett.113.176802
Kharche, Neerav, Muckerman, James T., and Hybertsen, Mark S. Tue .
"First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces". United States. https://doi.org/10.1103/PhysRevLett.113.176802. https://www.osti.gov/servlets/purl/1182496.
@article{osti_1182496,
title = {First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces},
author = {Kharche, Neerav and Muckerman, James T. and Hybertsen, Mark S.},
abstractNote = {A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b₁ energy level in water. The application to the specific cases of nonpolar (101¯0 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.},
doi = {10.1103/PhysRevLett.113.176802},
journal = {Physical Review Letters},
number = 17,
volume = 113,
place = {United States},
year = {Tue Oct 21 00:00:00 EDT 2014},
month = {Tue Oct 21 00:00:00 EDT 2014}
}
Web of Science
Works referenced in this record:
Dependence of the Band Bending of the Oxide Semiconductors on pH
journal, January 1989
- Matsumoto, Yasumichi
- Journal of The Electrochemical Society, Vol. 136, Issue 5
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
The absolute electrode potential: an explanatory note (Recommendations 1986)
journal, January 1986
- Trasatti, S.
- Pure and Applied Chemistry, Vol. 58, Issue 7
Prediction of Flatband Potentials at Semiconductor-Electrolyte Interfaces from Atomic Electronegativities
journal, January 1978
- Butler, M. A.
- Journal of The Electrochemical Society, Vol. 125, Issue 2
Understanding the Surface Potential of Water
journal, April 2011
- Kathmann, Shawn M.; Kuo, I-Feng William; Mundy, Christopher J.
- The Journal of Physical Chemistry B, Vol. 115, Issue 15
Van der Waals density functionals applied to solids
journal, May 2011
- Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
- Physical Review B, Vol. 83, Issue 19
Observation of the Dynamical Change in a Water Monolayer Adsorbed on a ZnO Surface
journal, September 2005
- Dulub, Olga; Meyer, Bernd; Diebold, Ulrike
- Physical Review Letters, Vol. 95, Issue 13
Band-Edge Potentials of n-Type and p-Type GaN
journal, January 2003
- Beach, J. D.; Collins, R. T.; Turner, J. A.
- Journal of The Electrochemical Society, Vol. 150, Issue 7
Aligning electronic energy levels at the interface
journal, August 2010
- Cheng, Jun; Sprik, Michiel
- Physical Review B, Vol. 82, Issue 8
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
Band parameters for nitrogen-containing semiconductors
journal, September 2003
- Vurgaftman, I.; Meyer, J. R.
- Journal of Applied Physics, Vol. 94, Issue 6
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986
- Hybertsen, Mark S.; Louie, Steven G.
- Physical Review B, Vol. 34, Issue 8, p. 5390-5413
Quasiparticle calculation of valence band offset of AlAs-GaAs(001)
journal, May 1988
- Zhang, S. B.; Tománek, D.; Louie, Steven G.
- Solid State Communications, Vol. 66, Issue 6
Prediction of semiconductor band edge positions in aqueous environments from first principles
journal, June 2011
- Wu, Yabi; Chan, M. K. Y.; Ceder, G.
- Physical Review B, Vol. 83, Issue 23
The ionic double layer at the interface
journal, March 1970
- Blok, L.; Bruyn, P. L. De
- Journal of Colloid and Interface Science, Vol. 32, Issue 3
Density, structure, and dynamics of water: The effect of van der Waals interactions
journal, January 2011
- Wang, Jue; Román-Pérez, G.; Soler, Jose M.
- The Journal of Chemical Physics, Vol. 134, Issue 2
Physical Chemistry of Semiconductor−Liquid Interfaces
journal, January 1996
- Nozik, Arthur J.; Memming, Rüdiger
- The Journal of Physical Chemistry, Vol. 100, Issue 31
The density functional formalism, its applications and prospects
journal, July 1989
- Jones, R. O.; Gunnarsson, O.
- Reviews of Modern Physics, Vol. 61, Issue 3
Band Offsets at the Interface from Many-Body Perturbation Theory
journal, May 2008
- Shaltaf, R.; Rignanese, G. -M.; Gonze, X.
- Physical Review Letters, Vol. 100, Issue 18
Hydroxide Ions at the Water/Anatase TiO 2 (101) Interface: Structure and Electronic States from First Principles Molecular Dynamics
journal, July 2010
- Cheng, Hongzhi; Selloni, Annabella
- Langmuir, Vol. 26, Issue 13
Solvent-Induced Proton Hopping at a Water–Oxide Interface
journal, January 2014
- Tocci, Gabriele; Michaelides, Angelos
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 3
First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes
journal, January 2011
- Toroker, Maytal Caspary; Kanan, Dalal K.; Alidoust, Nima
- Physical Chemistry Chemical Physics, Vol. 13, Issue 37, p. 16644-16654
Electron energy levels in semiconductor electrochemistry
journal, January 1982
- Gomes, W. P.; Cardon, F.
- Progress in Surface Science, Vol. 12, Issue 2
Self-localization of polyacrylic acid molecules on polar ZnO(0001)–Zn surfaces
journal, January 2011
- Kunze, Christian; Valtiner, Markus; Michels, Rolf
- Physical Chemistry Chemical Physics, Vol. 13, Issue 28
The Franck‐Condon Principle and Its Application to Crystals
journal, November 1952
- Lax, Melvin
- The Journal of Chemical Physics, Vol. 20, Issue 11
The charge distribution at the zinc oxide-electrolyte interface
journal, July 1960
- Dewald, J. F.
- Journal of Physics and Chemistry of Solids, Vol. 14
Band offset transitivity at the InGaAs/InAlAs/InP(001) heterointerfaces
journal, April 1991
- Hybertsen, Mark S.
- Applied Physics Letters, Vol. 58, Issue 16
Isotope effects on the optical spectra of semiconductors
journal, November 2005
- Cardona, Manuel; Thewalt, M. L. W.
- Reviews of Modern Physics, Vol. 77, Issue 4
Band convergence and linearization error correction of all-electron calculations: The extreme case of zinc oxide
journal, February 2011
- Friedrich, Christoph; Müller, Mathias C.; Blügel, Stefan
- Physical Review B, Vol. 83, Issue 8
On the electronic structure of liquid water: Facts and reflections
journal, October 1997
- Bernas, Annette; Ferradini, Christiane; Jay-Gerin, Jean-Paul
- Chemical Physics, Vol. 222, Issue 2-3
Heterojunction band offset engineering
journal, January 1996
- Franciosi, A.
- Surface Science Reports, Vol. 25, Issue 1-4
Full Valence Band Photoemission from Liquid Water Using EUV Synchrotron Radiation
journal, April 2004
- Winter, B.; Weber, R.; Widdra, W.
- The Journal of Physical Chemistry A, Vol. 108, Issue 14
Combined Theoretical and Experimental Study of Band-Edge Control of Si through Surface Functionalization
journal, March 2013
- Li, Yan; O’Leary, Leslie E.; Lewis, Nathan S.
- The Journal of Physical Chemistry C, Vol. 117, Issue 10
Surface Properties of II-VI Compounds
journal, January 1967
- Swank, Robert K.
- Physical Review, Vol. 153, Issue 3
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
Surface Potential at the Air−Water Interface Computed Using Density Functional Theory
journal, December 2009
- Leung, Kevin
- The Journal of Physical Chemistry Letters, Vol. 1, Issue 2
Photocatalytic Water Oxidation at the GaN (101̅0)−Water Interface
journal, July 2010
- Shen, Xiao; Small, Yolanda A.; Wang, Jue
- The Journal of Physical Chemistry C, Vol. 114, Issue 32
First-Principles Studies of the Structural and Electronic Properties of the (Ga 1 - x Zn x )(N 1 - x O x ) Solid Solution Photocatalyst
journal, March 2008
- Jensen, Lin Lin; Muckerman, James T.; Newton, Marshall D.
- The Journal of Physical Chemistry C, Vol. 112, Issue 9
Van der Waals Density Functional for General Geometries
journal, June 2004
- Dion, M.; Rydberg, H.; Schröder, E.
- Physical Review Letters, Vol. 92, Issue 24
Absolute redox potential of liquid water: a first-principles theory
journal, January 2014
- Lucking, Michael; Sun, Yi-Yang; West, Damien
- Chem. Sci., Vol. 5, Issue 3
Quasiparticle energies in GaAs and AlAs
journal, March 1987
- Godby, R.; Schlüter, M.; Sham, L.
- Physical Review B, Vol. 35, Issue 8
Wafer-Level Photocatalytic Water Splitting on GaN Nanowire Arrays Grown by Molecular Beam Epitaxy
journal, June 2011
- Wang, Defa; Pierre, Adrien; Kibria, Md Golam
- Nano Letters, Vol. 11, Issue 6
Quantum Differences between Heavy and Light Water
journal, August 2008
- Soper, A. K.; Benmore, C. J.
- Physical Review Letters, Vol. 101, Issue 6
Photocatalyst releasing hydrogen from water
journal, March 2006
- Maeda, Kazuhiko; Teramura, Kentaro; Lu, Daling
- Nature, Vol. 440, Issue 7082
Alignment of electronic energy levels at electrochemical interfaces
journal, January 2012
- Cheng, Jun; Sprik, Michiel
- Physical Chemistry Chemical Physics, Vol. 14, Issue 32
Implementation and performance of the frequency-dependent method within the PAW framework
journal, July 2006
- Shishkin, M.; Kresse, G.
- Physical Review B, Vol. 74, Issue 3
On the optical band gap of zinc oxide
journal, May 1998
- Srikant, V.; Clarke, D. R.
- Journal of Applied Physics, Vol. 83, Issue 10
Electrochemical Investigation of the Gallium Nitride-Aqueous Electrolyte Interface
journal, January 1995
- Kocha, Shyam S.
- Journal of The Electrochemical Society, Vol. 142, Issue 12
Works referencing / citing this record:
The organic–2D transition metal dichalcogenide heterointerface
journal, January 2018
- Huang, Yu Li; Zheng, Yu Jie; Song, Zhibo
- Chemical Society Reviews, Vol. 47, Issue 9
The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers
journal, October 2018
- Gerosa, Matteo; Gygi, Francois; Govoni, Marco
- Nature Materials, Vol. 17, Issue 12
Quantitative ionization energies and work functions of aqueous solutions
journal, January 2016
- Olivieri, Giorgia; Goel, Alok; Kleibert, Armin
- Physical Chemistry Chemical Physics, Vol. 18, Issue 42
Optimal methodology for explicit solvation prediction of band edges of transition metal oxide photocatalysts
journal, July 2019
- Park, Kyoung-Won; Kolpak, Alexie M.
- Communications Chemistry, Vol. 2, Issue 1
Improving Continuum Models to Define Practical Limits for Molecular Models of Electrified Interfaces
journal, January 2017
- Baskin, Artem; Prendergast, David
- Journal of The Electrochemical Society, Vol. 164, Issue 11
Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics
journal, July 2017
- Le, Jiabo; Iannuzzi, Marcella; Cuesta, Angel
- Physical Review Letters, Vol. 119, Issue 1
Determining potentials of zero charge of metal electrodes versus the standard hydrogen electrode from density-functional-theory-based molecular dynamics
text, January 2017
- Le, Jiabo; Iannuzzi, Marcella; Cuesta, Angel
- American Physical Society
First-principles modeling of GaN(0001)/water interface: Effect of surface charging
journal, April 2019
- Sato, Masahiro; Imazeki, Yuki; Fujii, Katsushi
- The Journal of Chemical Physics, Vol. 150, Issue 15
Hexagonal M 2 C 3 (M = As, Sb, and Bi) monolayers: new functional materials with desirable band gaps and ultrahigh carrier mobility
journal, January 2018
- Liu, Peng-Fei; Bo, Tao; Liu, Zhifeng
- Journal of Materials Chemistry C, Vol. 6, Issue 46
Electrochemical stability and light-harvesting ability of silicon photoelectrodes in aqueous environments
journal, July 2019
- Campbell, Quinn; Dabo, Ismaila
- The Journal of Chemical Physics, Vol. 151, Issue 4
GW and Bethe-Salpeter study of small water clusters
journal, January 2016
- Blase, Xavier; Boulanger, Paul; Bruneval, Fabien
- The Journal of Chemical Physics, Vol. 144, Issue 3
Data-driven material discovery for photocatalysis: a short review
journal, July 2018
- Pan, Jinbo; Yan, Qimin
- Journal of Semiconductors, Vol. 39, Issue 7
Modelling heterogeneous interfaces for solar water splitting
journal, January 2017
- Pham, Tuan Anh; Ping, Yuan; Galli, Giulia
- Nature Materials, Vol. 16, Issue 4
Designing interfaces in energy materials applications with first-principles calculations
journal, February 2019
- Butler, Keith T.; Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele
- npj Computational Materials, Vol. 5, Issue 1
A Theoretical Perspective on Charge Separation and Transfer in Metal Oxide Photocatalysts for Water Splitting
journal, June 2019
- Zhou, Xin; Dong, Hao
- ChemCatChem, Vol. 11, Issue 16
Ab initio simulations of liquid electrolytes for energy conversion and storage
journal, October 2018
- Pham, Tuan Anh
- International Journal of Quantum Chemistry, Vol. 119, Issue 1