Structural and Electronic Properties of Si1-xCxO2


Article Preview

There is growing interest in understanding the properties of SiC-SiO2 interfaces, which can be formed by oxidation of silicon carbide surfaces. Here, we used variable cell shape ab initio molecular dynamics to investigate the structural and electronic properties of crystalline phases of silicon oxycarbide which could appear within such interfaces. We find that carbonoxygen single bonds may remain stable inside a silicon oxide matrix. For the Si2CO6 compound, there are at least two crystalline phases, both having large bulk modulii and wide bandgaps.



Materials Science Forum (Volumes 483-485)

Edited by:

Dr. Roberta Nipoti, Antonella Poggi and Andrea Scorzoni




J. F. Justo et al., "Structural and Electronic Properties of Si1-xCxO2", Materials Science Forum, Vols. 483-485, pp. 577-580, 2005

Online since:

May 2005




[1] R. Nipoti, A. Parisini, and A. Poggi: Mater. Sci. Forum Vol. 389-393 (2002), p.1109.

[2] C. Raynaud: J. Non-Cryst. Solids Vol. 280 (2001), p.1.

[3] R. Buczko, S. J. Pennycook, and S. T. Pantelides: Phys. Rev. Lett. Vol. 84 (2000), p.943.

[4] B. Hornetz, H. J. Michel, and J. Halbritter: J. Mater. Res. Vol. 9 (1994), p.3088.

[5] A. Poggi, R. Nipoti, S. Solmi, M. Barozzi, and L. Vanzetti: J. Appl. Phys. Vol. 95 (2004), p.6119.

[6] R. M. Wentzcovich, J. L. Martins, and G. D. Price: Phys. Rev. Lett. Vol. 70 (1993), p.3947.

[7] D. M. Ceperley and B. J. Alder: Phys. Rev. Lett. Vol. 45 (1980), p.566.

[8] N. Troullier and J. L. Martins: Phys. Rev. B Vol. 43 (1991), p. (1993).

[9] R. W. Wentzcovitch, C. da Silva, J. R. Chelikowsky, and N. Binggeli: Phys. Rev. Lett. Vol. 80 (1998), p.2149.

[10] C. R. S. da Silva, J. F. Justo, and I. Pereyra: Appl. Phys. Lett. Vol. 84 (2004), p.4845.

[11] C. S. Yoo, H. Cynn, F. Gygi, G. Galli, V. Iota, M. Nicol, S. Carlson, D. H¨ausermann, and C. Mailhiot: Phys. Rev. Lett. Vol. 83 (1999), p.5527.


[12] We used the definition of the elastic constants given in: C. Kittel, Introduction to Solid State Physics, (John Wiley & Sons, New York, 1996).

[13] C. R. S. da Silva, J. F. Justo, and A. Fazzio: Phys. Rev. B. Vol. 65 (2002), p.104108.