Hostname: page-component-848d4c4894-89wxm Total loading time: 0 Render date: 2024-07-07T21:58:22.409Z Has data issue: false hasContentIssue false
  • English
  • Français

Theoretical Studies of Defects, Impurities, and Complexes in Semiconductors

Published online by Cambridge University Press:  26 February 2011

Stefan K. Estreicher
Stefan K. Estreicher*
Affiliation:
Physics Department, Texas Tech University, Lubbock, TX 79409–1051
Get access

Abstract

Theoretical studies of microscopic properties of localized defects, impurities, and complexes in semiconductors have greatly progressed in the past decade. Theory has advanced beyond “point” defects to include lattice relaxations and distortions, interactions between defects, complex formation, and even some extended structures. Vibrational frequencies, hyperfine parameters, and other measurable quantities are being calculated from first principles. Both the one-effective-particle density-functional approach and the all-electron Hartree-Fock methods are able to predict a variety of microscopic properties of defects at or near the ab initio level. However, despite the progress achieved, theoretical descriptions only approximate the real world. In this paper, an overview is given of the way these calculations are done and of the main approximations involved. Although some of them will be eliminated by progress in computer technology, other problems such as electron correlation or excited states are likely to require new thinking.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 240: Symposium E – Advanced III-V Compound Semiconductor Growth, Processing and Devices , 1991 , 643
Copyright
Copyright © Materials Research Society 1992

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. DeLeo, G. G. and Fowler, W. B. in “Hydrogen in Semiconductors”, Semiconductors & Semimetals 34, ed. Pankove, J. I. and Johnson, N. M., chapt. 14, andGoogle Scholar
Van de Walle, C. G., DeLeo, G. G. and Fowler, W. B. in “Hydrogen in Semiconductors”, Semiconductors & Semimetals 34, ed. Pankove, J. I., chapt. 16.Google Scholar
2. Morgan-Pond, C. G., J. Electr. Mat. 20, 399 (1991).CrossRefGoogle Scholar
3. Pantelides, S. T. in “Deep Centers in Semiconductors“, ed. Pantelides, S. T. (Gordon & Breach, New York, 1986), chapter 1.Google Scholar
4. Watkins, G. D., Mat. Sci. Forum 38–41, 39 (1989).Google Scholar
5. Theory: Jones, R. and Öberg, S., Phys. Rev. B 44, 3673 (1991).CrossRefGoogle Scholar
Experiment: Clerjaud, B., Gendron, F., Krause, M., and Ulrici, W., Phys. Rev. Lett. 65, 1800 (1990).CrossRefGoogle Scholar
6. Theory: DeLeo, G. G. and Fowler, W. B., Phys. Rev. B 31, 6861 (1985).CrossRefGoogle Scholar
Experiment: Stavola, M., Pearton, S. J., Lopata, J., and Dautremont-Smith, W. C., Appl. Phys. Lett. 50, 1086 (1987).CrossRefGoogle Scholar
7. Car, R. and Parrinello, M., Phys. Rev. Lett. 55, 2471 (1985).CrossRefGoogle Scholar
8. Patterson, B. D., Rev. Mod. Phys. 60, 69 (1988).CrossRefGoogle Scholar
9. For a recent review, see Dabrowski, J. and Schemer, M., Proc. 16th Int. Conf. Def. Semic., ed. Davies, G., DeLeo, G. G., and Stavola, M. J. (Trans Tech Publ., Switzerland, in press).Google Scholar
10. Chadi, D. J. and Chang, K. J., Phys. Rev. Lett. 60, 2187 (1988); 61, 873 (1988); Phys. Rev. B 39, 10063 (1989).CrossRefGoogle Scholar
11. Dabrowski, J. and Schemer, M., Phys. Rev. Lett. 60, 2183 (1988); Phys. Rev. B 40, 10391 (1989).CrossRefGoogle Scholar
12. Tomnek, D. and Schlüter, M. A., Phys. Rev. B 36, 1208 (1987).CrossRefGoogle Scholar
13. Wang, C. Z., Chan, C. T., and Ho, K. M., Phys. Rev. B 39, 8592 (1989); Phys. Rev. B 40, 3390 (1989); Phys. Rev. Lett. 66, 189 (1991).Google Scholar
14. See e. g., DeLeo, G. G., Fowler, W. B., and Watkins, G. D., Phys. Rev. B 29, 3193 (1984);CrossRefGoogle Scholar
Edwards, A. H. and Fowler, W. B., J. Phys. Chem. Sol. 46, 8411 (1985);CrossRefGoogle Scholar
DeLeo, G. G., Fowler, W. B., Sudol, T. M., and O'Brien, K. J., Phys. Rev. B 41, 7581 (1990).CrossRefGoogle Scholar
15. Amore-Bonapasta, A., Lapiccirella, A., Tomassini, N., and Capizzi, M., Phys. Rev. B 36, 6228 (1987); Mat. Sci. Forum 38–41, 1051 (1989); Phys. Rev. B 39, 12630 (1989).CrossRefGoogle Scholar
16. Marie, Dj. M., Vogel, S., Meier, P. F., and Estreicher, S. K., Phys. Rev. B 40, 8545 (1989);Google Scholar
Maric, Dj. M., Meier, P. F., and Estreicher, S. K., Proc. 16th Int. Conf. Def. Semic., ed. Davies, G., DeLeo, G. G., and Stavola, M.J. (Trans Tech Publ., Switzerland, in press).Google Scholar
17. Estreicher, S. K., Ray, A.k, Fry, J. L., and Marynick, D. S., Phys. Rev. Lett. 55, 1976 (1985); 57, 3301 (1986);CrossRefGoogle Scholar
Estreicher, S. K., Phys. Rev. B 37, 858 (1988).CrossRefGoogle Scholar
18. Jones, R. and Sayyash, A., J. Phys. C 19, L653 (1986);CrossRefGoogle Scholar
Jones, R., J. Phys. C 21, 5735 (1988).CrossRefGoogle Scholar
19. Van de Walle, C. G., Bar-Yam, Y., and Pantelides, S. T., Phys. Rev. Lett. 60, 2761 (1988);CrossRefGoogle Scholar
Van de Walle, C. G., Denteneer, P. J. H., Bar-Yam, Y., and Pantelides, S. T., Phys. Rev. B 39, 10791 (1989).CrossRefGoogle Scholar
20. See e.g., Yapsir, A.S., Deak, P., Singh, R. K., Snyder, L. C., Corbett, J. W., and Lu, T. M., Phys. Rev. B 38, 9936 (1988);CrossRefGoogle Scholar
Deak, P., Snyder, L. C., and Corbett, J. W., Phys. Rev. B 37, 6887 (1988).CrossRefGoogle Scholar
21. Messmer, R. P. and Watkins, G. D., Phys. Rev. Lett. 25, 656 (1970); Phys. Rev. B 7, 2568 (1973).CrossRefGoogle Scholar
22. Roothaan, C. C. J., Rev. Mod. Phys. 23, 69 (1951); 32, 179 (1960).CrossRefGoogle Scholar
23. Lowe, J. P., “Quantum Chemistry” (Academic, Orlando, 1978).Google Scholar
24. See e. g., Clementi, E. and Roetti, c., Atomic Data and Nuclear Data Tables 14, 177 (1974).CrossRefGoogle Scholar
25. See e. g., Wadt, W. R. and Hay, P. J., J.Chem. Phys. 82, 284 (1985).CrossRefGoogle Scholar
26. Kahn, L. R., Baybutt, P., and Truhlar, D. G., J. Chem. Phys. 65, 3826 (1976).CrossRefGoogle Scholar
27. Woon, D. E., Marynick, D. S., and Estreicher, S. K., Phys. Rev. B (submitted).Google Scholar
28. “Methods of Electronic Structure Theory”, ed. Schaeffer, H. F. III (Plenum, New York, 1977).CrossRefGoogle Scholar
29. Møller, Chr. and Plesset, M. S., Phys. Rev. 46, 618 (1934).CrossRefGoogle Scholar
30. Schultz, P. A. and Messmer, R. P., Phys. Rev. B 34, 2532 (1986).CrossRefGoogle Scholar
31. Bauschlicher, C. W. Jr, and Langhoff, S. R., Science 254, 394 (1991).CrossRefGoogle Scholar
32. Bingham, R. C., Dewar, M. J. S., and Lo, D. H., J. Am. Chem. Soc. 97, 1285 (1975).CrossRefGoogle Scholar
33. Dewar, M. S. J. and Thiel, W., J. Am. Chem. Soc. 99, 4899 and 4907 (1977);CrossRefGoogle Scholar
Dewar, M. J. S., McKee, M. C., and Rzepa, H. S., J. Am. Chem. Soc. 100, 3607 (1978).CrossRefGoogle Scholar
34. DeLeo, G. G., private communication.Google Scholar
35. Stewart, J. J. P., J. comp. Chem. 10, 209 and 221 (1989); 12, 320 (1991).CrossRefGoogle Scholar
36. Halgren, T. A. and Lipscomb, W. N., J. Chem. Phys. 58, 1569 (1973);CrossRefGoogle Scholar
Marynick, D. S. and Lipscomb, W. N., Proc. Nat. Acad. Sci. (USA) 79, 1341 (1982).CrossRefGoogle Scholar
37. Throckmorton, L. and Marynick, D. S., J. comp. Chem. 6, 652 (1985).CrossRefGoogle Scholar
38. See e. g., Halgren, T. A., Kleier, D. A., Hall, J. H., Brown, L. D., and Lipscomb, W. N., J. Am. Chem. Soc 100, 6596 (1978);CrossRefGoogle Scholar
Marynick, D. S., in “Topics in Physical Organometallic Chemistry”, ed. Gielen, M. F. (Freund, London, 1988).Google Scholar
39. Estreicher, S. K., Throckmorton, L., and Marynick, D. S., Phys. Rev. B 39, 13241 (1989).CrossRefGoogle Scholar
40. Hohenberg, P. and Kohn, W., Phys. Rev. 136 B, 864 (1964);CrossRefGoogle Scholar
Kohn, W. and Sham, L. J., Phys. Rev. 140 A, 1133 (1965);CrossRefGoogle Scholar
Sham, L. J. and Kohn, W., Phys. Rev. 145, 561 (1966).CrossRefGoogle Scholar
41. See e. g., Callaway, J. and March, N. H., Sol. St. Phys. 38, 135 (1984);CrossRefGoogle Scholar
Jones, R. O. and Gunnarsson, O., Rev. Mod. Phys. 61, 689 (1989);CrossRefGoogle Scholar
Schüter, M. and Sham, L. J., Physics Today, Feb. 1982, p.36.CrossRefGoogle Scholar
42. Wigner, E., Phys. Rev. 46, 1002 (1934).CrossRefGoogle Scholar
43. Hedin, L. and Lundqvist, B. I., J. Phys. C 4, 2064 (1971).CrossRefGoogle Scholar
44. Ceperley, D. M. and Alder, B. J., Phys. Rev. Lett. 45, 566 (1980);CrossRefGoogle Scholar
Perdew, S. and Zunger, A., Phys. Rev. B 23, 5048 (1981).CrossRefGoogle Scholar
45. Jones, R., Mol. Sim. 4, 113 (1989).CrossRefGoogle Scholar
46. Hamann, D. R., Schlüter, M., and Chiang, C., Phys. Rev. Lett. 43, 1494 (1979);CrossRefGoogle Scholar
Bachelet, G. B., Hamann, D. R., and Schlüter, M., Phys. Rev. B 26, 4199 (1982).CrossRefGoogle Scholar
47. See e. g., Levine, Z. H. and Louie, S. G., Phys. Rev. B 25, 6310 (1982);CrossRefGoogle Scholar
Wang, C. S. and Pickett, W. E., Phys. Rev. Lett. 51, 597 (1983);CrossRefGoogle Scholar
Hott, R., Phys. Rev. B 44, 1057 (1991).CrossRefGoogle Scholar
48. Hybertsen, M. S. and Louie, S. G., Phys. Rev. B 34, 5390 (1986).CrossRefGoogle Scholar
49. von Barth, U., Phys. Rev. A 20, 1693 (1979).CrossRefGoogle Scholar
50. See the DoE Panel report “Fundamental Issues in Hydrogen-Defect Interactions”, to be published in Rev. Mod. Phys. (hopefully: April, 1992).Google Scholar
51. Müller, K., Angew. Chemie 19, 1 (1980).CrossRefGoogle Scholar
52. Cook, M. and Karplus, M., J. Phys. Chem. 91, 31 (1987).CrossRefGoogle Scholar
53. Slater, J. C., “Quantum Theory of Atomic Structure” (McGraw Hill, New York, 1960), chpts 17 & 19.Google Scholar
54. Ordejón, P. and Ynduráin, F., Phys. Rev. B (in press).Google Scholar
55. Ynduráin, F., private communication.Google Scholar