Hostname: page-component-586b7cd67f-t7czq Total loading time: 0 Render date: 2024-11-25T17:32:25.996Z Has data issue: false hasContentIssue false
  • English
  • Français

Hydrogenated Amorphous Silicon Nitride: Structural and Electronic Properties

Published online by Cambridge University Press:  10 February 2011

J. F. Justo ,
F. De Brito Mota  and
A. Fazziom
J. F. Justo
Affiliation:
Instituto de Física da USP, CP 66318, CEP 05315-970, Sāo Paulo - SP, Brazil
F. De Brito Mota
Affiliation:
Instituto de Física da USP, CP 66318, CEP 05315-970, Sāo Paulo - SP, Brazil Instituto de Física da UFBa, Campus Universitario de Ondina. CEP 40210-340, Salvador - BA, Brazil
A. Fazziom
Affiliation:
Instituto de Física da USP, CP 66318, CEP 05315-970, Sāo Paulo - SP, Brazil
Get access

Abstract

We combined empirical and ab initio methods to study structural and electronic properties of amorphous silicon nitride. For such study, we developed an interatomic potential to describe the interactions between silicon, nitrogen, and hydrogen atoms. Using this potential, we performed Monte Carlo simulations in a simulated annealing scheme to study structural properties of amorphous silicon nitride. Then this potential was used to generate relevant structures of a-SiNx:Hy which were input configurations to ab initio calculations. We investigated the electronic and structural role played by hydrogen incorporation in amorphous silicon nitride.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 555
Copyright
Copyright © Materials Research Society 1999

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

[1] Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., and Joannopoulos, J. D., Rev. Mod. Phys. 64, 1045 (1992).Google Scholar
[2] Habraken, F. H. P. M. and Kuiper, A. E. T., Mat. Science and Eng. R 12, 123 (1994).Google Scholar
[3] Mota, F. de Brito, Justo, J. F., Fazzio, A., Phys. Rev. B 58, 8323 (1998).Google Scholar
[4] Tersoff, J., Phys. Rev. B 39, 5566 (1989).Google Scholar
[5] Ren, S.-Y. and Ching, W. Y., Phys. Rev. B 23, 5454 (1981).Google Scholar
[6] Liu, A. M. and Cohen, M. L., Phys. Rev. B 41, 10727 (1990).Google Scholar
[7] Guraya, M. M., Ascolani, H., Zampieri, G., Cisneros, J. I., Silva, J. H. Dias da, and Cantdo, M. P., Phys. Rev. B 42, 5677 (1990).Google Scholar
[8] Allen, M. P. and Tidesley, D. J., Computer Simulation of Liquids (Oxford Univ. Press, Oxford, 1987).Google Scholar
[9] Hohenberg, P. and Kohn, W., Phys. Rev. 136, 864B (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, 1133A (1965).Google Scholar
[10] Car, R. and Parrinello, M., Phys. Rev. Lett. 55, 2471 (1985).Google Scholar
[11] Troullier, N. and Martins, J. L., Phys. Rev. B 43, 1993 (1991).Google Scholar
[12] Kleinmann, L. and Bylander, D. M., Phys. Rev. Lett. 48, 1425 (1982).Google Scholar
[13] Misawa, M., Fukinga, T., Nihara, K., Hirai, T., and Suzuki, K., J. Non-Cryst. Solids 34, 313 (1979).Google Scholar