Microscopic mechanism for SiO2/Si interface passivation: Si=O double bond formation

Surface Science

Volumn 380, Issue 1, 1997, Pages 61-65

  Kageshima, H ^a   Shiraishi, K ^a  

^a Kashino Diverse Brain Research Laboratory of NTT Communication Science Laboratories   (Japan)

Author keywords

Density functional calculations; Interface states; Semiconductor insulator interfaces; Silicon; Silicon oxides

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; MATHEMATICAL MODELS; OXYGEN; PASSIVATION; PROBABILITY DENSITY FUNCTION; SEMICONDUCTING SILICON; SILICA;

CRISTOBALITE;

INTERFACES (MATERIALS);

EID: 0031145874     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(96)01568-3     Document Type: Article

References (29)

1. J. Blanc, C.J. Buiocchi, M.S. Abrahams and W.E. Ham, Appl. Phys. Lett. 30 (1977) 120.
2. 2 and Its Interfaces, Ed. S.T. Pantelides (Pergamon, New York, 1978), p. 401.
3. R. Haight and L.C. Fedman, J. Appl. Phys. 53 (1982) 4884.
4. A. Ourmazd, D.W. Taylor, J.A. Rentschler and J. Bevk, Phys. Rev. Lett. 59 (1987) 213.
5. 2 and Its Interfaces, Ed. S.T. Pantelides (Pergamon, New York, 1978) p. 333; F. Herman and R.V. Kasowski, J. Vac. Sci. Technol. 19 (1981) 395.
6. 2 and Its Interfaces, Ed. S.T. Pantelides (Pergamon, New York, 1978) p. 333; F. Herman and R.V. Kasowski, J. Vac. Sci. Technol. 19 (1981) 395.
7. M. Hane, Y. Miyamoto and A. Oshiyama, Phys. Rev. B 41 (1990) 12637.
8. H. Kageshima and M. Tabe, in: Control of Semiconductor Interfaces, Eds. I. Ohdomari, M. Oshima and A. Hiraki (Elsevier, New York, 1994) p. 227; Surf. Sci. 351 (1996) 53.
9. H. Kageshima and M. Tabe, in: Control of Semiconductor Interfaces, Eds. I. Ohdomari, M. Oshima and A. Hiraki (Elsevier, New York, 1994) p. 227; Surf. Sci. 351 (1996) 53.
10. A. Pasquarello, M.S. Hybertsen and R. Car, Phys. Rev. Lett. 74 (1995) 1024.
11. S. Tsuneyuki, M. Tsukada, H. Aoki and Y. Matsui, Phys. Rev. Lett. 61 (1988) 869.
12. R.W.G. Wyckoff, Crystal Structure (Interscience, New York, 1963).
13. R. Jones and G.M.S. Lister, Phil. Mag. B 61 (1990) 881.
14. K. Takeda and K. Shiraishi, Phys. Rev. B 39 (1989) 11028, Phil. Mag. B 65 (1992) 535.
15. K. Takeda and K. Shiraishi, Phys. Rev. B 39 (1989) 11028, Phil. Mag. B 65 (1992) 535.
16. D. Vanderbilt, Phys. Rev. B 41 (1990) 7892.
17. K. Laasonen, A. Pasquarello, R. Car, C. Lee and D. Vanderbilt, Phys. Rev. B 47 (1993) 10142.
18. J. Yamauchi, M. Tsukada, S. Watanabe and O. Sugino, Surf. Sci. 341 (1995) L1037.
19. H. Kageshima, Surf. Sci. 357/358 (1996) 312.
20. J.P. Perdew and A. Zunger, Phys. Rev. B 23 (1981) 5048.
21. D.M. Bylander, L. Kleinman and S. Lee, Phys. Rev. B 42 (1990) 1394.
22. M.P. Teter, M.C. Payne and D.C. Allan, Phys. Rev. B 40 (1989) 12255.
23. O. Sugino and A. Oshiyama, Phys. Rev. Lett. 68 (1992) 1858.
24. From our local density approximation calculations the band-gap energy of bulk Si is 0.54 eV, which is about half the experimental value of 1.17 eV. The conduction bands in Figs. 2 and 4 are corrected by a uniform shift of 0.63 eV by using the scissors operator.
25. Herman et al. also examined this extra-O model structure theoretically, but they did not study its stability (Ref. [5]).
26. T. Uchiyama and M. Tsukada, Phys. Rev. B 53 (1996) 7917.
27. Y. Kanemitsu, T. Ogawa, K. Shiraishi and K. Takeda, Phys. Rev. B 48 (1993) 4883.
28. Y. Kanemitsu, Phys. Rep. 263 (1995) 1.
29. Y. Takahashi, T. Furuta, Y. Ono, T. Ishiyama and M. Tabe, Jpn. J. Appl. Phys. 34 (1995) 950.