Structure and dynamics of silicon-oxygen pairs and their role in silicon self-diffusion in amorphous silica

Journal of Applied Physics

Volumn 104, Issue 5, 2008, Pages

  Kuo, Chin Lung ^a   Lee, Sangheon ^a   Hwang, Gyeong S ^a  

^a The University of Texas at Austin   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; DIFFUSION; NONMETALS; OXYGEN; PROBABILITY DENSITY FUNCTION; SEMICONDUCTOR DOPING; SILICA; SILICATE MINERALS; SILICON; SILICON COMPOUNDS; VACANCIES;

AMORPHOUS SILICA; GRADIENT CORRECTED; PERIODIC DENSITY FUNCTIONAL THEORY CALCULATIONS; SELF DIFFUSIONS; SI DIFFUSION; SILICON-OXYGEN; STRUCTURE AND DYNAMICS; VACANCY DIFFUSION;

AMORPHOUS SILICON;

EID: 51849104126     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2974757     Document Type: Article

References (20)

1. S. Fukatsu, T. Takahashi, K. M. Itoh, M. Uematsu, A. Fujiwara, H. Kageshima, Y. Takahashi, K. Shiraishi, and U. Gösele, Appl. Phys. Lett. 0003-6951 10.1063/1.1625775 83, 3897 (2003).
2. M. Uematsu, H. Kageshima, T. Takahashi, S. Fukatsu, K. M. Itoh, K. Shiraishi, and U. Gösele, Appl. Phys. Lett. 0003-6951 10.1063/1.1644623 84, 876 (2004).
3. D. Tsoukalas, C. Tsamis, and P. Normand, J. Appl. Phys. 0021-8979 10.1063/1.1371003 89, 7809 (2001).
4. T. Takahashi, S. Fukatsu, K. M. Itoh, M. Uematsu, A. Fujiwara, H. Kageshima, Y. Takahashi, and K. Shiraishi, J. Appl. Phys. 0021-8979 10.1063/1.1554487 93, 3674 (2003).
5. D. Mathiot, J. P. Schunck, M. Perego, M. Fanciulli, P. Normand, C. Tsamis, and D. Tsoukalas, J. Appl. Phys. 0021-8979 10.1063/1.1589168 94, 2136 (2003).
6. Y. Takakuwa, M. Nihei, T. Horie, and N. Miyamoto, J. Non-Cryst. Solids 0022-3093 10.1016/0022-3093(94)90715-3 179, 345 (1994).
7. A. Stesmans, B. Nouwen, and V. V. Afanas'ev, Phys. Rev. B 0163-1829 10.1103/PhysRevB.66.045307 66, 045307 (2002).
8. G. K. Celler and L. E. Trimble, Appl. Phys. Lett. 0003-6951 10.1063/1.101407 54, 1427 (1989).
9. M. Uematsu, H. Kageshima, Y. Takahashi, S. Fukatsu, K. M. Itoh, and K. Shiraishi, Appl. Phys. Lett. 0003-6951 10.1063/1.1771811 85, 221 (2004).
10. J. P. Perdew and Y. Wang, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13244 45, 13244 (1992).
11. G. Kresse and J. Furthmuller, VASP the Guide (Vienna University of Technology, Vienna, Austria, 2001).
12. D. Vanderbilt, Phys. Rev. B 0163-1829 10.1103/PhysRevB.41.7892 41, 7892 (1990).
13. D. Yu, G. S. Hwang, T. A. Kirichenko, and S. K. Banerjee, Phys. Rev. B 0163-1829 10.1103/PhysRevB.72.205204 72, 205204 (2005), references cited therein.
14. F. Wooten, K. Winer, and D. Weaire, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.54.1392 54, 1392 (1985).
15. A. Brunet-Bruneau, D. Souche, S. Fisson, V. N. Van, G. Vuye, F. Abeles, and J. Rivory, J. Vac. Sci. Technol. A 0734-2101 10.1116/1.581341 16, 2281 (1998).
16. J. Sarnthein, A. Pasquarello, and R. Car, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.74.4682 74, 4682 (1995).
17. A. Pasquarello and R. Car, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.80.5145 80, 5145 (1998).
18. A. Bongiorno and A. Pasquarello, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.88.125901 88, 125901 (2002).
19. The energy gain is larger in a lower density region, and it appears smaller when the divalent Si is placed in three- or four-member rings compared to in larger member rings. This is apparently due to the relative ease of strain relaxation in the low density region and in the large member rings.
20. T. Yamasaki, K. Kato, and T. Uda, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.91.146102 91, 146102 (2003).