Application of the bounds-analysis approach to arsenic and gallium antisite defects in gallium arsenide

Wright, A. F.; Modine, N. A.

doi:10.1103/PhysRevB.91.014110

Application of the bounds-analysis approach to arsenic and gallium antisite defects in gallium arsenide

Journal Article · Thu Jan 22 23:00:00 EST 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.014110· OSTI ID:1235253

Wright, A. F. ^[1]; Modine, N. A. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1235253

Alternate ID(s):: OSTI ID: 1181454

Report Number(s):: SAND--2014-17327J; 537237

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 1 Vol. 91; ISSN 1098-0121; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Recombination by band-to-defect tunneling near semiconductor heterojunctions: A theoretical model Myers, Samuel M.; Wampler, William R.; Modine, Normand A. Journal of Applied Physics, Vol. 120, Issue 13 https://doi.org/10.1063/1.4963873	journal	October 2016
Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations Schultz, Peter A. Physical Review B, Vol. 93, Issue 12 https://doi.org/10.1103/physrevb.93.125201	journal	March 2016

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