Application of the bounds-analysis approach to arsenic and gallium antisite defects in gallium arsenide
Abstract
The As antisite in GaAs (AsGa) has been the subject of numerous experimental and theoretical studies. Recent density-functional-theory (DFT) studies report results in good agreement with experimental data for the +2, +1, and 0 charge states of the stable EL2 structure, the 0 charge state of the metastable EL2* structure, and the activation energy to transform from EL2* to EL2 in the 0 charge state. However, these studies did not report results for EL2* in the -1 charge state. In this paper, we report new DFT results for the +2, +1, 0, and -1 charge states of AsGa, obtained using a semilocal exchange-correlation functional and interpreted using a bounds-analysis approach. In good agreement with experimental data, we find a -1/0 EL2* level 0.06 eV below the conduction-band edge and an activation energy of 0.05 eV to transform from EL2* to EL2 in the -1 charge state. While the Ga antisite in GaAs (GaAs) has not been studied as extensively as AsGa, experimental studies report three charge states (-2, -1, 0) and two levels (-2/-1, -1/0) close to the valence-band edge. Recent DFT studies report the same charge states, but the levels are found to be well-separated from the valence-band edge.more »
- Authors:
-
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1235253
- Alternate Identifier(s):
- OSTI ID: 1181454
- Report Number(s):
- SAND-2014-17327J
Journal ID: ISSN 1098-0121; PRBMDO; 537237
- Grant/Contract Number:
- AC04-94AL85000; AC04–94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 91; Journal Issue: 1; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Wright, A. F., and Modine, N. A. Application of the bounds-analysis approach to arsenic and gallium antisite defects in gallium arsenide. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.91.014110.
Wright, A. F., & Modine, N. A. Application of the bounds-analysis approach to arsenic and gallium antisite defects in gallium arsenide. United States. https://doi.org/10.1103/PhysRevB.91.014110
Wright, A. F., and Modine, N. A. Fri .
"Application of the bounds-analysis approach to arsenic and gallium antisite defects in gallium arsenide". United States. https://doi.org/10.1103/PhysRevB.91.014110. https://www.osti.gov/servlets/purl/1235253.
@article{osti_1235253,
title = {Application of the bounds-analysis approach to arsenic and gallium antisite defects in gallium arsenide},
author = {Wright, A. F. and Modine, N. A.},
abstractNote = {The As antisite in GaAs (AsGa) has been the subject of numerous experimental and theoretical studies. Recent density-functional-theory (DFT) studies report results in good agreement with experimental data for the +2, +1, and 0 charge states of the stable EL2 structure, the 0 charge state of the metastable EL2* structure, and the activation energy to transform from EL2* to EL2 in the 0 charge state. However, these studies did not report results for EL2* in the -1 charge state. In this paper, we report new DFT results for the +2, +1, 0, and -1 charge states of AsGa, obtained using a semilocal exchange-correlation functional and interpreted using a bounds-analysis approach. In good agreement with experimental data, we find a -1/0 EL2* level 0.06 eV below the conduction-band edge and an activation energy of 0.05 eV to transform from EL2* to EL2 in the -1 charge state. While the Ga antisite in GaAs (GaAs) has not been studied as extensively as AsGa, experimental studies report three charge states (-2, -1, 0) and two levels (-2/-1, -1/0) close to the valence-band edge. Recent DFT studies report the same charge states, but the levels are found to be well-separated from the valence-band edge. To resolve this disagreement, we performed new DFT calculations for GaAs and interpreted them using a bounds analysis. The analysis identified the -1 and 0 charge states as hole states weakly bound to a highly-localized -2 charge state. Moreover, the -2/-1, -1/0 levels were found to be near the valence-band edge, in good agreement with the experimental data.},
doi = {10.1103/PhysRevB.91.014110},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 1,
volume = 91,
place = {United States},
year = {Fri Jan 23 00:00:00 EST 2015},
month = {Fri Jan 23 00:00:00 EST 2015}
}
Web of Science
Works referenced in this record:
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Ground State of the Electron Gas by a Stochastic Method
journal, August 1980
- Ceperley, D. M.; Alder, B. J.
- Physical Review Letters, Vol. 45, Issue 7, p. 566-569
Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992
- Perdew, John P.; Wang, Yue
- Physical Review B, Vol. 45, Issue 23, p. 13244-13249
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
Model of defect reactions and the influence of clustering in pulse-neutron-irradiated Si
journal, August 2008
- Myers, S. M.; Cooper, P. J.; Wampler, W. R.
- Journal of Applied Physics, Vol. 104, Issue 4
Bounds on the range of density-functional-theory point-defect levels in semiconductors and insulators
journal, September 2014
- Modine, N. A.; Wright, A. F.; Lee, S. R.
- Computational Materials Science, Vol. 92
Momentum-space formalism for the total energy of solids
journal, November 1979
- Ihm, J.; Zunger, A.; Cohen, M. L.
- Journal of Physics C: Solid State Physics, Vol. 12, Issue 21
Norm-Conserving Pseudopotentials
journal, November 1979
- Hamann, D. R.; Schlüter, M.; Chiang, C.
- Physical Review Letters, Vol. 43, Issue 20
Nonlinear ionic pseudopotentials in spin-density-functional calculations
journal, August 1982
- Louie, Steven G.; Froyen, Sverre; Cohen, Marvin L.
- Physical Review B, Vol. 26, Issue 4
Efficacious Form for Model Pseudopotentials
journal, May 1982
- Kleinman, Leonard; Bylander, D. M.
- Physical Review Letters, Vol. 48, Issue 20
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
The Compressibility of Media under Extreme Pressures
journal, September 1944
- Murnaghan, F. D.
- Proceedings of the National Academy of Sciences, Vol. 30, Issue 9
Semiconducting and other major properties of gallium arsenide
journal, October 1982
- Blakemore, J. S.
- Journal of Applied Physics, Vol. 53, Issue 10
Excited-state-donor—to—acceptor transitions in the photoluminescence spectrum of GaAs and InP
journal, February 1984
- Skromme, B. J.; Stillman, G. E.
- Physical Review B, Vol. 29, Issue 4
Electronic structure and total-energy migration barriers of silicon self-interstitials
journal, August 1984
- Bar-Yam, Y.; Joannopoulos, J. D.
- Physical Review B, Vol. 30, Issue 4
Defect levels through hybrid density functionals: Insights and applications
journal, March 2011
- Alkauskas, Audrius; Broqvist, Peter; Pasquarello, Alfredo
- physica status solidi (b), Vol. 248, Issue 4
Passivation of copper in silicon by hydrogen
journal, December 2005
- Latham, C. D.; Alatalo, M.; Nieminen, R. M.
- Physical Review B, Vol. 72, Issue 23
Finite-size supercell correction schemes for charged defect calculations
journal, July 2012
- Komsa, Hannu-Pekka; Rantala, Tapio T.; Pasquarello, Alfredo
- Physical Review B, Vol. 86, Issue 4
Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion
journal, October 1991
- Zhang, S.; Northrup, John
- Physical Review Letters, Vol. 67, Issue 17
First-principles calculations of solubilities and doping limits: Li, Na, and N in ZnSe
journal, April 1993
- Van de Walle, Chris G.; Laks, D. B.; Neumark, G. F.
- Physical Review B, Vol. 47, Issue 15
First-principles calculations for point defects in solids
journal, March 2014
- Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann
- Reviews of Modern Physics, Vol. 86, Issue 1
Periodic boundary conditions in ab initio calculations
journal, February 1995
- Makov, G.; Payne, M. C.
- Physical Review B, Vol. 51, Issue 7
Calculations of Electrical Levels of Deep Centers: Application to Au-H and Ag-H Defects in Silicon
journal, March 1999
- Resende, A.; Jones, R.; Öberg, S.
- Physical Review Letters, Vol. 82, Issue 10
Donor-vacancy complexes in Ge: Cluster and supercell calculations
journal, June 2006
- Coutinho, J.; Öberg, S.; Torres, V. J. B.
- Physical Review B, Vol. 73, Issue 23
Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs
journal, August 2011
- Komsa, Hannu-Pekka; Pasquarello, Alfredo
- Physical Review B, Vol. 84, Issue 7
Isolated arsenic-antisite defect in GaAs and the properties of EL 2
journal, November 1989
- Dabrowski, Jaroslaw; Scheffler, Matthias
- Physical Review B, Vol. 40, Issue 15
Native hole trap in bulk GaAs and its association with the double‐charge state of the arsenic antisite defect
journal, November 1985
- Lagowski, J.; Lin, D. G.; Chen, T. ‐P.
- Applied Physics Letters, Vol. 47, Issue 9
Theoretical Evidence for an Optically Inducible Structural Transition of the Isolated As Antisite in GaAs: Identification and Explanation of ?
journal, May 1988
- Dabrowski, Jaroslaw; Scheffler, Matthias
- Physical Review Letters, Vol. 60, Issue 21
The explanation of the so‐called Auger‐like thermal recovery of the EL2 defect in n ‐type GaAs
journal, September 1991
- Dreszer, Piotr; Baj, Michal/
- Journal of Applied Physics, Vol. 70, Issue 5
Simple intrinsic defects in gallium arsenide
journal, November 2009
- Schultz, Peter A.; von Lilienfeld, O. Anatole
- Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 8
Antisites in III-V semiconductors: Density functional theory calculations
journal, July 2014
- Chroneos, A.; Tahini, H. A.; Schwingenschlögl, U.
- Journal of Applied Physics, Vol. 116, Issue 2
Evidence of intrinsic double acceptor in GaAs
journal, September 1982
- Yu, Phil Won; Mitchel, W. C.; Mier, M. G.
- Applied Physics Letters, Vol. 41, Issue 6
Native defects in gallium arsenide
journal, November 1988
- Bourgoin, J. C.; von Bardeleben, H. J.; Stiévenard, D.
- Journal of Applied Physics, Vol. 64, Issue 9
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
journal, October 1999
- Henkelman, Graeme; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 111, Issue 15
Comparison of vacancy and antisite defects in GaAs and InGaAs through hybrid functionals
journal, January 2012
- Komsa, Hannu-Pekka; Pasquarello, Alfredo
- Journal of Physics: Condensed Matter, Vol. 24, Issue 4
Works referencing / citing this record:
Recombination by band-to-defect tunneling near semiconductor heterojunctions: A theoretical model
journal, October 2016
- Myers, Samuel M.; Wampler, William R.; Modine, Normand A.
- Journal of Applied Physics, Vol. 120, Issue 13