Reaction mechanisms of oxygen at SiO2/Si(1 0 0) interface

Surface Science

Volumn 576, Issue 1-3, 2005, Pages

  Akiyama, Toru ^a,b   Kageshima, Hiroyuki ^a  

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

^b MIE UNIVERSITY   (Japan)

Author keywords

Density functional calculations; Oxidation; Semiconductor insulator interfaces; Silicon; Silicon oxides

Indexed keywords

ACTIVATION ENERGY; CHEMICAL BONDS; DIFFUSION; DISSOCIATION; INTERFACES (MATERIALS); PROBABILITY DENSITY FUNCTION; REACTION KINETICS; SCANNING ELECTRON MICROSCOPY; SEMICONDUCTOR MATERIALS; SILICA; THERMOOXIDATION;

BOND DISSOCIATION; DENSITY FUNCTIONAL CALCULATIONS; SEMICONDUCTOR-INSULATOR INTERFACES; SILICON OXIDES;

OXYGEN;

EID: 12444310214     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2005.01.001     Document Type: Article

References (32)

1. M.L. Green, E.P. Gusev, R. Degraeve, and E.L. Garfunkel J. Appl. Phys. 90 2001 2057
2. Y. Takahashi, H. Namatsu, K. Kurihara, K. Iwadate, M. Nagase, and K. Murase IEEE Trans. Electron Dev. 43 1996 1213; Y. Kanemitsu, S. Okamoto, M. Otobe, and S. Oda Phys. Rev. B 55 1997 R7375
3. Y. Takahashi, H. Namatsu, K. Kurihara, K. Iwadate, M. Nagase, and K. Murase IEEE Trans. Electron Dev. 43 1996 1213; Y. Kanemitsu, S. Okamoto, M. Otobe, and S. Oda Phys. Rev. B 55 1997 R7375
4. V.D. Borman, E.P. Gusev, Y.Y. Lebedinskii, and V.I. Troyan Phys. Rev. Lett. 67 1991 2387
5. T. Yasuda, S. Yamasaki, M. Nishizawa, N. Miyata, A. Shklyaev, M. Ichikawa, T. Matsudo, and T. Ohta Phys. Rev. Lett. 87 2001 37403
6. B.E. Deal, and A.S. Grove J. Appl. Phys. 36 1965 3770
7. H.Z. Massoud, J.D. Plummer, and E.A. Irene J. Electrochem. Soc. 132 1985 1745
8. H. Watanabe, K. Kato, T. Uda, K. Fujita, M. Ichikawa, T. Kawamura, and K. Terakura Phys. Rev. Lett. 80 1998 345
9. T. Yasuda, N. Kumagai, M. Nishizawa, S. Yamasaki, H. Oheda, and K. Yamabe Phys. Rev. B 67 2003 195338
10. C.J. Han, and C.R. Helms J. Electrochem. Soc. 135 1988 1824
11. E.P. Gusev, H.C. Lu, T. Gustafsson, and E. Garfunkel Phys. Rev. B 52 1995 1759
12. F.J. Himpsel, F.R. McFeely, A. Taleb-Ibrahimi, J.A. Yarmoff, and G. Hollinge Phys. Rev. B 38 1988 6084; K. Hirose, H. Nohira, T. Koike, K. Sakano, and T. Hattori Phys. Rev. B 59 1999 5617
13. F.J. Himpsel, F.R. McFeely, A. Taleb-Ibrahimi, J.A. Yarmoff, and G. Hollinge Phys. Rev. B 38 1988 6084; K. Hirose, H. Nohira, T. Koike, K. Sakano, and T. Hattori Phys. Rev. B 59 1999 5617
14. A. Pasquarello, M.S. Hybersten, and R. Car Nature (London) 396 1998 58; Y. Tu, and J. Tersoff Phys. Rev. Lett. 84 2000 4393; T. Yamasaki, C. Kaneta, T. Uchiyama, T. Uda, and K. Terakura Phys. Rev. B 63 2001 115314l; Y. Tu, and J. Tersoff Phys. Rev. Lett. 89 2002 86102
15. A. Pasquarello, M.S. Hybersten, and R. Car Nature (London) 396 1998 58; Y. Tu, and J. Tersoff Phys. Rev. Lett. 84 2000 4393; T. Yamasaki, C. Kaneta, T. Uchiyama, T. Uda, and K. Terakura Phys. Rev. B 63 2001 115314l; Y. Tu, and J. Tersoff Phys. Rev. Lett. 89 2002 86102
16. A. Pasquarello, M.S. Hybersten, and R. Car Nature (London) 396 1998 58; Y. Tu, and J. Tersoff Phys. Rev. Lett. 84 2000 4393; T. Yamasaki, C. Kaneta, T. Uchiyama, T. Uda, and K. Terakura Phys. Rev. B 63 2001 115314l; Y. Tu, and J. Tersoff Phys. Rev. Lett. 89 2002 86102
17. A. Pasquarello, M.S. Hybersten, and R. Car Nature (London) 396 1998 58; Y. Tu, and J. Tersoff Phys. Rev. Lett. 84 2000 4393; T. Yamasaki, C. Kaneta, T. Uchiyama, T. Uda, and K. Terakura Phys. Rev. B 63 2001 115314l; Y. Tu, and J. Tersoff Phys. Rev. Lett. 89 2002 86102
18. T. Hoshino, M. Hata, S. Neya, Y. Nishioka, T. Watanabe, K. Tatsumura, and I. Ohdomari Jpn. J. Appl. Phys. 42 2003 3560 and references therein
19. Y. Miyamoto, and A. Oshiyama Phys. Rev. B 41 1990 12680; Y. Miyamoto, and A. Oshiyama Phys. Rev. B 43 1991 9287
20. Y. Miyamoto, and A. Oshiyama Phys. Rev. B 41 1990 12680; Y. Miyamoto, and A. Oshiyama Phys. Rev. B 43 1991 9287
21. K. Kato, T. Uda, and K. Terakura Phys. Rev. Lett. 80 1998 2000
22. H. Kageshima, and K. Shiraishi Phys. Rev. Lett. 81 1998 5936
23. H. Kageshima, K. Shiraishi, and M. Uematsu Jpn. J. Appl. Phys. 38 1999 L971; M. Uematsu, H. Kageshima, and K. Shiraishi Jpn. J. Appl. Phys. 39 2000 L699
24. H. Kageshima, K. Shiraishi, and M. Uematsu Jpn. J. Appl. Phys. 38 1999 L971; M. Uematsu, H. Kageshima, and K. Shiraishi Jpn. J. Appl. Phys. 39 2000 L699
25. 2/Si(1 0 0) interface, we adopt abrupt, flat, and relaxed quartz/Si(1 0 0) interface models (see Ref. [15]). The lateral sizes of unit cells are 2 × 2 (a = 5.47 Å) and 2 × 2 (a = 7.73 Å). The numbers of k-points in the Brillouin zone integration are two for the 2 × 2 and one (Γ-point) for the 2 × 2
26. 2/Si(1 0 0) interface, we adopt abrupt, flat, and relaxed quartz/Si(1 0 0) interface models (see Ref. [15]). The lateral sizes of unit cells are 2 × 2 (a = 5.47 Å) and 2 × 2 (a = 7.73 Å). The numbers of k-points in the Brillouin zone integration are two for the 2 × 2 and one (Γ-point) for the 2 × 2
27. T. Akiyama and H. Kageshima, Extended Abstracts of International Conference on Solid State Devices and Materials, Tokyo, 2003, p. 490; T. Akiyama, H. Kageshima, and T. Ito Jpn. J. Appl. Phys. 43 2004 7903
28. T. Akiyama and H. Kageshima, Extended Abstracts of International Conference on Solid State Devices and Materials, Tokyo, 2003, p. 490; T. Akiyama, H. Kageshima, and T. Ito Jpn. J. Appl. Phys. 43 2004 7903
29. The validity of present calculation procedures is carefully checked by confirming that the geometries continuously and smoothly change along reaction path. The distributions of valence electrons and of wave functions also gradually change without any odd discontinuity. It is thus expected that the deviations between the barriers obtained from the present procedure and those obtained from constraint optimization in multidimensional space such as nudged elastic band method (G. Mills, and H. Jónsson Phys. Rev. Lett. 72 1994 1124) should not disturb the discussion of the paper
30. M. Ramamoorthy, and S.T. Pantelides Phys. Rev. Lett. 76 1996 267
31. C. Zener Proc. R. Soc. London, Ser. A 137 1932 696
32. A. Bongiorno, and A. Pasquarello Phys. Rev. Lett. 93 2004 86102