Hostname: page-component-586b7cd67f-l7hp2 Total loading time: 0 Render date: 2024-11-25T17:26:31.109Z Has data issue: false hasContentIssue false
  • English
  • Français

New Tight-Binding Method for Simulation of Defect Configurations, Creation and Diffusion Mechanisms in Solids: Application to Silicon

Published online by Cambridge University Press:  10 February 2011

Zokirkhon M. Khakimov
Zokirkhon M. Khakimov*
Affiliation:
Institute of Nuclear Physics of Uzbekistan Academy of Sciences, Ulughbek, 702132, Tashkent, Uzbekistan, [email protected]
Get access

Abstract

This paper presents the self-consistent tight-binding method of new generation which, unlike other tight-binding methods, allows one to calculate structural energies of multiatomic systems (molecules, clusters, defects in solids) and their spectroscopic energies in the framework of the same computational scheme and with comparable accuracy. Reliability of the method is illustrated considering defect state problems in crystalline and amorphous silicon (electronenhanced- atomic diffusion, metastable defect creation, defects with effective-negative correlation energies, etc.) and comparing obtained results with ab initio calculations and experimental data.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 532: Symposium EE – Silicon Front-End Technology - Materials Processing & Modeling , 1998 , 205
Copyright
Copyright © Materials Research Society 1998

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. Schluter, M., Helvetica Physica Acta 58, 355 (1985).Google Scholar
2. Baraff, G.A., Kane, E.O., Schluter, M., Phys.Rev. B 21, 5662 (1980); M. Lanoo, G.A. Baraff, M. Schluter, Phys.Rev. B24, 955 (1981).Google Scholar
3. Baraff, G.A., Schluter, M., Allan, G., Phys.Rev.Lett. 50, 739 (1983).Google Scholar
4. Bar-Yam, Y. and Joannopoulos, J.D., Phys.Rev.Lett. 52, 1129 (1984).Google Scholar
5. Car, R., Kelly, P.J., Oshiyama, A., Pantelides, S.T., Phys.Rev.Lett. 52, 1814 (1984).Google Scholar
6. Chadi, D.J., Phys.Rev. B 19, 2074 (1979).Google Scholar
7. Goodwin, L., Skinner, A.J., Pettifor, D.J., Europhys.Lett. 9, 701 (1989).Google Scholar
8. Kwon, I., Biswas, R., Wang, C.Z., Ho, K.M., Soukoulis, C.M., Phys.Rev. B 49, 7242 (1994).Google Scholar
9. Tang, M., Colombo, L., de la Rubia, T. Dias, in Ion-Solid Interactions for Materials Modification and Processing, edited by D.B., Poker, D., Ila, Y.T., Cheng, L.R., Harriott, T.W., Sigmon, (Mat. Res. Soc. Symp. Proc. 396, Pittsburgh, PA, 1995) p. 33–38.Google Scholar
10. Khakimov, Z.M., Comput.Mater.Sci. 3(1), 95 (1994).Google Scholar
11. Slater, J.S. and Koster, G.F., Phys.Rev. 94, 1498 (1954).Google Scholar
12. Umarova, F.T., Khakimov, Z.M., in Computer Modelling of Electronic and Atomic Processes in Solids, edited by R.S., Tennyson and A.E., Kiv (Kluwer Academic Publishers, Netherlands, 1997), pp. 13 7- 14 1.Google Scholar
13. Watkins, G.D. and Troxell, J.R., Phys.Rev.Lett. 44, 593 (1980).Google Scholar
14. Jansen, E., Stedman, R., Grossmann, G., Grimmeiss, H.G., Phys.Rev. B 29,1907 (1984).Google Scholar
15. Brotherton, S.D., King, M.J., Parker, G.L., J.Appl.Phys. 52, 4649 (1981).Google Scholar
16. Watkins, G.D., Phys.Rev. 155, 802 (1967).Google Scholar
17. J. Bourgoin and J. Korbett, J.Phys.Lett. 38A, 135 (1972); Oksengendler, B.L., in Metod radiatsionnogo vozdeystviya v issledovanii structuri i svoystv tverdikh tel, edited by OR., Niyazova (Fan, Tashkent, 1971), pp. 16–32 .Google Scholar
18. Khakimov, Z.M., Umarova, F.T., Mukhtarov, A.P., Uzbekskii Fizicheski Jurnal 12, 45 (1995).Google Scholar
19. Zhu, J., Yang, L.H., Mailhiot, C., de la Ruba, T. Dias, Gilmer, G.H., Nucl.Instr.and.Meth. B102, 29(1995).Google Scholar
20. Staebler, D.L. and Wronski, C.R., Appl.Phys.Lett. 31, 292 (1977).Google Scholar
21. Nickel, N.H., Jackson, W.B., Johnson, N.M., Modem Phys.Lett. 8, 1627 (1994).Google Scholar
22. Stutzmann, M., Jackson, W.B., Tsai, C.C., Phys.Rev. B 32, 23 (1985).Google Scholar
23. Jackson, W.B., Phys.Rev. B 41, 10257 (1990).Google Scholar
24. Redfield, D., Modem Phys.Lett. B 5, 933 (1991).Google Scholar
25. Jones, R. and Lister, G.M.S., Philos.Mag. 61, 881 (1990).Google Scholar
26. Park, Y.K. and Myles, C.W., Phys.Rev. B 51, 1671 (1995).Google Scholar
27. According to our calculations (Khakimov, Z.M., Mukhtarov, A.P., Umarova, F.T., Levin, A.A., Fiz. tekh. poluprovodn. [Sov.Phys.semicond.] 28, 1727 (1994)), H forms also bend-bridge bond on the regular crystalline Si lattice, while DFT calculations (C.G. Van de Walle, P.J.H. Dentebeer, Y. Bar-Yam, S.T. Pantelides, Phys.Rev. B39, 10791 (1989)) prefer ideal bondcentered position for HW and HO. However, both calculations predict H as negative-U system (H+ and H- are stable, but H° is not).Google Scholar