- Physical Review Journals
All JournalsPhysics Magazine

Physical Review B

Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

Export citation

Export citation

Choose format for download:

Download Citation
  • Open Access

Modeling neutral defects in III-V ternary alloys with a special quasirandom structure: Analysis of As- and III-site point defects in InGaAs

Peter A. Schultz*

  • *Contact author: paschul.xnl@gmail.com
PDF

Phys. Rev. B 112, 094112 – Published 22 September, 2025

DOI: https://doi.org/10.1103/7lsb-t719

Abstract

While first-principles density functional theory modeling has become a vital tool to investigate defect properties in semiconductors, the lack of crystalline periodicity in pseudobinary random composition alloys, such as In1−xGaxAs, complicates such analyses. We present a simulation strategy to systematically take into account the variability in the local defect environment in order to predict statistical properties of neutral intrinsic defects in In1−xGaxAs. We use a comprehensive sampling from a modest-sized 64-atom special quasirandom structure (SQS) to define a statistically representative set of defects, and use a 512-atom hypercell, a 2×2×2 supercell of SQS supercells, to achieve cell-size convergence. We articulate an equivalent site principle and describe how it constrains atomic chemical reference energies in computation of defect formation energies in pseudobinary alloys. A simple protocol for estimating reference energies for the Ga and In atoms sharing the III site succeeds in obtaining the equivalence of defects at Ga-sites and In sites in the SQS supercell, (<30 meV differences in average formation energies). For III-site defects, such as the As antisite AsIII, the statistical variability in formation energies is modest, ≈0.1–0.2eV. The variability in formation energy at As-site defects, such as the As vacancy vAs, can be much larger, >1 eV. The As antisite is shown to be a low-energy defect and the most likely to be present in as-grown materials, just as in GaAs. All other defects are higher-energy defects unlikely to be important in native material, but potentially important in radiation-damaged material. With a strong variability in defect energies, especially on the As-site, explicit consideration of statistical variability due to compositional randomness will be imperative for meaningful and quantitative comparisons to experiment.

View figure in article

Physics Subject Headings (PhySH)

Article Text

Supplemental Material

References (48)

  1. G. J. Shaw, S. R. Messenger, R. J. Walters, and G. P. Summers, Radiation-induced reverse dark currents in In0.53Ga0.47As photodiodes, J. Appl. Phys. 73, 7244 (1993).
  2. S. Barde, R. Ecoffet, J. Costeraste, A. Meygret, and X. Hugon, Displacement damage effect in InGaAs detectors: Experimental results and semi-empirical model prediction, IEEE Trans. Nucl. Sci. 47, 2466 (2000).
  3. O. Gilard, L. S. How, A. Delbergue, C. Inguimbert, T. Nuns, J. Barbero, J. Moreno, L. Bouet, S. Mariojouls, and M. Boutillie, Damage factor for radiation-induced dark current in InGaAs photodiodes, IEEE Trans. Nucl. Sci. 65, 884 (2018).
  4. G. T. Nelson, G. Uoin, S. J. Polly, K. B. Wynne, A. W. Haberl, W. A. Lanford, R. A. Lowell, and S. M. Hubbard, In situ deep-level transient spectroscopy and dark current measurements of proton-irradiated InGaAs photodiodes, IEEE Trans. Nucl. Sci. 67, 2051 (2020).
  5. M. Benfante, J.-L. Reverchon, O. Gilard, S. Demiguel, C. Virmontois, C. Durnez, T. Dartois, and V. Goiffon, Electron-field-enhanced generation current in proton irradiated InGaAs photodiodes, IEEE Trans. Nucl. Sci. 70, 523 (2023).
  6. J. Dabrowski and M. Scheffler, Theoretical evidence for and optically inducible structural transition of the isolated as antisite in GaAs: Identification and explanation for the EL2, Phys. Rev. Lett. 60, 2183 (1988).
  7. D. J. Chadi and K. J. Chang, Metastability of the isolated arsenic-antisite defect in GaAs, Phys. Rev. Lett. 60, 2187 (1988).
  8. J. C. Bourgoin, H. J. Bardeleben, and D. Stiévenard, Native defects in gallium arsenide, J. Appl. Phys. 64, R65 (1988).
  9. P. A. Schultz and O. A. von Lillienfeld, Simple intrinsic defects in gallium arsenide, Modell. Simul. Mater. Sci. Eng. 17, 084007 (2009).
  10. P. A. Schultz, The E1−E2 center in gallium arsenide is the divacancy, J. Phys.: Condens. Matter 27, 075801 (2015).
  11. S. R. Lee, A. F. Wright, N. A. Modine, C. C. Bataille, S. M. Foiles, J. C. Thomas, and A. Van der Ven, First-principles survey of the structure, formation energies, and transition levels of As-interstitial defects in InGaAs, Phys. Rev. B 92, 045205 (2015).
  12. A. A. Bonapasta and P. Giannozzi, Effects of strain and local charge on the formation of deep defects in III-V ternary alloys, Phys. Rev. Lett. 84, 3923 (2000).
  13. H.-K. Komsa and A. Pasquarello, Comparison of vacancy and antisite defects in GaAs and InGaAs through hybrid functionals, J. Phys.: Condens. Matter 24, 045801 (2012).
  14. S. T. Murphy, A. Chroneos, R. W. Grimes, C. Jiang, and U. Schwingenschlögl, Phase stability and the arsenic vacancy defect in InxGa1−xAs, Phys. Rev. B 84, 184108 (2011).
  15. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
  16. P. A. Burr and M. W. D. Cooper, Importance of elastic finite-size effects: Neutral defects in ionic compounds, Phys. Rev. B 96, 094107 (2017).
  17. C. D. Vedel, T. Gunst, S. Smidstrop, and V. P. Georgiev, Shockley-Read-Hall recombination and trap levels in In0.53Ga0.47As point defects from first principles, Phys. Rev. B 108, 094113 (2023).
  18. S. G. Lee and K. J. Chang, Energetics and hydrogen passivation of carbon-related defects in InAs and In0.5Ga0.5As, Phys. Rev. B 53, 9784 (1996).
  19. J. Wang, B. Lukose, M. O. Thompson, and P. Clancy, Ab initio modeling vacancies, antisites, and Si dopants in ordered InGaAs, J. Appl. Phys. 121, 163102 (2017).
  20. M. Reveil, J. Wang, M. O. Thompson, and P. Clancy, Preferred diffusional pathways of intrinsic defects and silicon dopants in an ordered phase of In0.5Ga0.5As: A first principles study, Acta Mater. 140, 39 (2017).
  21. V. Kulish, W. Liu, and S. Manzhos, A model for estimating chemical potentials in ternary semiconductor compounds, MRS Adv. 2, 2909 (2017).
  22. V. Kulish, W. Liu, F. Benistant, and S. Manzhos, Dopant-dopant interactions in beryllium doped indium gallium arsenide: An ab initio study, J. Mater. Res. 33, 401 (2018).
  23. A. Zunger, S.-H. Wei, L. G. Feireira, and J. E. Bernard, Special quasirandom structures, Phys. Rev. Lett. 65, 353 (1990).
  24. A. C. Irvine and D. W. Palmer, First observation of the EL2 lattice defect in indium gallium arsenide grown by molecular-beam epitaxy, Phys. Rev. Lett. 68, 2168 (1992).
  25. K.-H. Goetz, D. Bimberg, H. Jürgensen, J. Selders, A. V. Solomonov, G. F. Glimski, and N. Razeghi, Optical and crystallographic properties and impurity incorporation of GaxIn1−xAs (0.44<x<0.49) grown by liquid phase epitaxy, vapor phase epitaxy, and metal organic chemical vapor deposition, J. Appl. Phys. 54, 4543 (1983).
  26. C. P. Kuo, S. K. Vong, R. M. Cohen, and G. B. Stringfellow, Effect of mismatch strain on band GaP in III-V semiconductors, J. Appl. Phys. 57, 5428 (1985).
  27. P. A. Schultz, Theory of defect levels and the “band gap problem” in silicon, Phys. Rev. Lett. 96, 246401 (2006).
  28. P. A. Schultz and A. H. Edwards, Modeling charged defects inside density functional theory band gaps, Nucl. Instrum. Methods Phys. Res. Sect. B 327, 2 (2014).
  29. P. A. Schultz, A. H. Edwards, R. M. Van Ginhoven, H. P. Hjalmarson, and A. M. Mounce, Theory of magnetic 3d transition metal dopants in gallium nitride, Phys. Rev. B 107, 205202 (2023).
  30. P. A. Schultz, In InAs, with a 0.42 eV band gap, every defect is a shallow defect, within 0.2 eV of a band edge, that requires large supercells to be resolved (unpublished).
  31. E. Towe, Photoluminescence of undoped In0.53Ga0.47As/InP grown by the vapor phase epitaxy technique, J. Appl. Phys. 53, 5136 (1982).
  32. J. A. Van Vechten, A simple man's view of the thermochemistry of semiconductors, in Handbook on Semiconductors, Vol. 3: Materials Properties and Preparation, edited by S. P. Keller (North-Holland, Amsterdam, 1988), pp. 1–111.
  33. S. B. Zhang and J. E. Northrup, Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion, Phys. Rev. Lett. 67, 2339 (1991).
  34. S. Chakravarty, D. J. Sharar, and P. J. Shamberger, Heterogeneous nucleation of gallium with lattice-matched cubic carbide and nitride phases, J. Appl. Phys. 130, 125107 (2021).
  35. P. A. Schultz, SeqQuest code, https://dft.sandia.gov/Quest/.
  36. O. A. von Lilienfeld and P. A. Schultz, Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials, Phys. Rev. B 77, 115202 (2008).
  37. D. R. Hamann, Generalized norm-conserving pseudopotentials, Phys. Rev. B 40, 2980 (1989).
  38. M. Fuchs and M. Scheffler, Ab initio pseudopotentials for electron structure calculations of polyatomic systems using density functional theory, Comput. Phys. Commun. 119, 67 (1999).
  39. S. G. Louie, S. Froyen, and M. L. Cohen, Nonlinear ionic pseudopotentials in spin-density-functional calculations, Phys. Rev. B 26, 1738 (1982).
  40. D. D. Johnson, Modified Broyden's method for accelerating convergence in self-consistent calculations, Phys. Rev. B 38, 12807 (1988).
  41. See Supplemental Material at http://link.aps.org/supplemental/10.1103/7lsb-t719 for tabulated coordinates of atoms in the reference SQS supercell.
  42. G. A. Baraff and M. Schlüter, Bistability and metastability of the gallium vacancy in GaAs: Actuator of the EL2? Phys. Rev. Lett. 55, 2340 (1985).
  43. S. Pöykkö, M. J. Puska, M. Alatalo, and R. M. Nieminen, Metstable defect complexes in GaAs, Phys. Rev. B 54, 7909 (1996).
  44. G. Makov and M. C. Payne, Periodic boundary conditions in ab initio calculations, Phys. Rev. B 51, 4014 (1995).
  45. P. A. Schultz, Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations, Phys. Rev. B 93, 125201 (2016).
  46. A. F. Wright and N. A. Modine, Migration processes of the As interstitial in GaAs, J. Appl. Phys. 120, 215705 (2016).
  47. G. Zollo, Y. J. Lee, and R. M. Nieminen, Properties of intrinsic di-interstitials in GaAs, J. Phys.: Condens. Matter 16, 8991 (2004).
  48. https://www.energy.gov/downloads/doe-public-access-plan.

Outline

Information

Phys. Rev. B 112, 094112– Published 22 September, 2025
  • Received 23 June 2025
  • Revised 25 August 2025
  • Accepted 2 September 2025
Crossmark - Check for updates button
Creative Commons Logo

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

Published by the American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation