Marker-Method Calculations for Electrical Levels Using Gaussian-Orbital Basis Sets

  • J.P. Goss M.J. Shaw
  • P.R. Briddon
Chapter
First Online:
Part of the Topics in Applied Physics book series (TAP, volume 104)

Abstract

The introduction of defect-related states in the bandgap of semiconductors can be both advantageous and deleterious to conduction, and it is therefore of great importance to have quantitative computational methods for determining the location of electrical levels. In particular, where the defect levels are deep in the bandgap, the states involved are typically highly localized and the application of real-space, localized basis sets have clear advantages. In this chapter the use of such basis sets both for cluster and supercell geometries is discussed. Agreement with experiment is often hampered by problems such as the underestimate of bandgaps when using density-functional theory. We show that these can be somewhat mitigated by the use of “markers”, either experimental or theoretical, to largely eliminate such systematic errors.

Keywords

71.10.-w 71.17.-m 71.23.-k 71.55.-i 63.20Mt 
This is a preview of subscription content, log in to check access

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. G. Burns: Solid State Physics, International ed. (Academic, Orlando, Florida 1985) Google Scholar
  2. P. Hohenberg, W. Kohn: Phys. Rev. 136, 864 (1964) CrossRefGoogle Scholar
  3. W. Kohn, L. J. Sham: Phys. Rev. 140, A1133 (1965) CrossRefGoogle Scholar
  4. S. M. Sze: Physics of Semiconductor Devices, 2 ed. (Wiley-Interscience, New York 1981) Google Scholar
  5. G. E. Engel, W. E. Pickett: Phys. Rev. B 54, 8420 (1996) CrossRefGoogle Scholar
  6. A. Resende, R. Jones, S. "Oberg, P. R. Briddon: Phys. Rev. Lett. 82, 2111 (1999) CrossRefGoogle Scholar
  7. J.-W. Jeong, A. Oshiyama: Phys. Rev. B 64, 235204 (2001) CrossRefGoogle Scholar
  8. J. P. Goss, P. R. Briddon, S. J. Sque, R. Jones: Diamond Relat. Mater. 13, 684 (2004) CrossRefGoogle Scholar
  9. S. J. Sque, R. Jones, J. P. Goss, P. R. Briddon: Phys. Rev. Lett. 92, 017402 (2004) CrossRefGoogle Scholar
  10. R. Jones, P. R. Briddon: Identification of defects in semiconductors, in M. Stavola (Ed.): Semicond. Semimet., vol. 51A (Academic, Boston 1998) Chap. 6, p. 287 Google Scholar
  11. P. R. Briddon, R. Jones: Phys. Stat. Sol. B 217, 131 (2000) CrossRefGoogle Scholar
  12. W. E. Pickett: Comput. Phys. Rep. 9, 115 (1989) CrossRefGoogle Scholar
  13. D. R. Hamann, M. Schlüter, C. Chiang: Phys. Rev. Lett. 43, 1494 (1979) CrossRefGoogle Scholar
  14. G. B. Bachelet, D. R. Hamann, M. Schlüter: Phys. Rev. B 26, 4199 (1982) CrossRefGoogle Scholar
  15. N. Troullier, J. L. Martins: Phys. Rev. B 43, 1993 (1991) CrossRefGoogle Scholar
  16. C. Hartwigsen, S. Goedecker, J. Hutter: Phys. Rev. B 58, 3641 (1998) CrossRefGoogle Scholar
  17. J. P. Perdew, Y. Wang: Phys. Rev. B 45, 13244 (1992) CrossRefGoogle Scholar
  18. S. Goedecker, M. Teter, J. Hutter: Phys. Rev. B 54, 1703 (1996) CrossRefGoogle Scholar
  19. J. A. White, D. M. Bird: Phys. Rev. B 50, R4954 (1994) CrossRefGoogle Scholar
  20. J. P. Perdew, K. Burke, M. Ernzerhof: Phys. Rev. Lett. 77, 3865 (1996) CrossRefGoogle Scholar
  21. E. R. Cohen, B. N. Taylor: J. Res. Nat. Bur. Standards 92, 85 (1987) Google Scholar
  22. H. J. McSkimin, P. Andreatch, Jr.: J. Appl. Phys. 35, 2161 (1964) CrossRefGoogle Scholar
  23. S. B. Zhang, J. E. Northrup: Phys. Rev. Lett. 67, 2339 (1991) CrossRefGoogle Scholar
  24. G. Makov, M. C. Payne: Phys. Rev. B 51, 4014 (1995) CrossRefGoogle Scholar
  25. H. Nozaki, S. Itoh: Phys. Rev. E 62, 1390 (2000) CrossRefGoogle Scholar
  26. U. Gerstmann, P. De'ak, R. Rurali, B. Aradi, T. Frauenheim, H. Overhof: Physica B 340–342, 190 (2003) CrossRefGoogle Scholar
  27. C. W. M. Castleton, S. Mirbt: Phys. Rev. B 70, 195202 (2004) CrossRefGoogle Scholar
  28. J. Shim, E.-K. Lee, Y. J. Lee, R. M. Nieminen: Phys. Rev. B 71, 035206 (2005) CrossRefGoogle Scholar
  29. J. Adey, R. Jones, D. W. Palmer, P. R. Briddon, S. "Oberg: Phys. Rev. B 71, 165211 (2005) CrossRefGoogle Scholar
  30. P. De'ak, B. Aradi, A. Gali, U. Gerstmann: Phys. Stat. Sol. B 325, 139 (2003) CrossRefGoogle Scholar
  31. J. Coutinho, V. J. B. Torres, R. Jones, P. R. Briddon: Phys. Rev. B 67, 035205 (2003) CrossRefGoogle Scholar
  32. S. F. J. Cox, E. A. Davis, S. P. Cottrell, P. J. C. King, J. S. Lord, J. M. Gil, H. V. Alberto, R. C. Vil~ao, J. Piroto Duarte, N. Ayres de Campos, A. Weidinger, R. L. Lichti, S. J. C. Irvine: Phys. Rev. Lett. 86, 2601 (2001) CrossRefGoogle Scholar
  33. D. M. Hofmann, A. Hofstaetter, F. Leiter, H. Zhou, F. Henecker, B. K. Meyer, S. B. Orlinskii, J. Schmidt, P. G. Baranov: Phys. Rev. Lett. 88, 45504 (2002) CrossRefGoogle Scholar
  34. C. G. Van de Walle: Phys. Rev. Lett. 85, 1012 (2000) CrossRefGoogle Scholar
  35. M. G. Wardle, J. P. Goss, P. R. Briddon: Phys. Rev. B 71, 155205 (2005) CrossRefGoogle Scholar
  36. H. G. Grimmeiss, E. Janz'em: in S. T. Pantelides (Ed.): Deep Centers in Semiconductors, 2 ed. (Gordon and Breach, Switzerland 1996) p. 97 Google Scholar
  37. G. Pensl, G. Roos, C. Holm, E. Sirtl, N. M. Johnson: Appl. Phys. Lett. 51, 451 (1987) CrossRefGoogle Scholar
  38. G. Roos, G. Pensl, N. M. Johnson, C. Holm: J. Appl. Phys. 67, 1897 (1990) CrossRefGoogle Scholar
  39. R. E. Peale, K. Muro, A. J. Sievers: Mater. Sci. Forum 65–66, 151 (1990) Google Scholar
  40. G. D. Watkins, J. W. Corbett: Phys. Rev. 121, 1001 (1961) CrossRefGoogle Scholar
  41. M. Pesola, J. von Boehm, T. Mattila, R. M. Nieminen: Phys. Rev. B 60, 11449 (1999) CrossRefGoogle Scholar
  42. L. W. Song, G. D. Watkins: Phys. Rev. B 42, 5759 (1990) CrossRefGoogle Scholar
  43. R. Jones, A. Carvalho, J. Coutinho, V. J. B. Torres, S. "Oberg, P. R. Briddon: Sol. St. Phenom. 108–109, 697 (2005) CrossRefGoogle Scholar
  44. V. P. Markevich, I. D. Hawkins, A. R. Peaker, V. V. Litvinov, L. I. Murin, L. Dobaczewski, J. L. Lindström: Appl. Phys. Lett. 81, 1821 (2002) CrossRefGoogle Scholar
  45. E. Gheeraert, S. Koizumi, T. Teraji, H. Kanada, M. Nesl'adek: Phys. Stat. Sol. A 174, 39 (1999) CrossRefGoogle Scholar
  46. P. A. Crowther, P. J. Dean, W. F. Sherman: Phys. Rev. 154, 772 (1967) CrossRefGoogle Scholar
  47. D. M. Hofmann, M. Ludwig, P. Christmann, D. Volm, B. K. Meyer, L. Pereira, L. Santos, E. Pereira: Phys. Rev. B 50, 17618 (1994) CrossRefGoogle Scholar
  48. R. N. Pereira, W. Gehlhoff, N. A. Sobolev, A. J. Neves, D. Bimberg: J. Phys. Condens. Matter 13, 8957 (2001) CrossRefGoogle Scholar
  49. J. W. Steeds, S. J. Charles, J. Davies, I. Griffin: Diamond Relat. Mater. 9, 397 (2000) CrossRefGoogle Scholar
  50. R. Farrer: Solid State Commun. 7, 685 (1969) CrossRefGoogle Scholar
  51. G. Davies: J. Phys. C 9, L537 (1976) CrossRefGoogle Scholar
  52. V. P. Markevich, A. R. Peaker, J. Coutinho, R. Jones, V. J. B. Torres, S. "Oberg, P. R. Briddon, L. I. Murin, L. Dobaczewski, N. V. Abrosimov: Phys. Rev. B 69, 125218 (2004) CrossRefGoogle Scholar

Authors and Affiliations

  • J.P. Goss M.J. Shaw
    • 1
  • P.R. Briddon
    • 1
  1. 1.University of NewcastleSchool of Natural ScienceNewcastle upon TyneUK

Personalised recommendations