Hostname: page-component-586b7cd67f-rcrh6 Total loading time: 0 Render date: 2024-11-20T06:32:47.775Z Has data issue: false hasContentIssue false
  • English
  • Français

The Electronic Structure and other Properties of Amorphous Silicon Nitride Investigated with Density Functional Theory

Published online by Cambridge University Press:  01 February 2011

Peter Kroll
Peter Kroll*
Affiliation:
Department of inorganic Chemistry. RWTH Aachen, Prof.Pirlet-Str.1.52056 Aachen, Germany.
Get access

Abstract

Structural models of amorphous silcon nitride, a-Si3N4. consisting of 112-448 atoms were studied using density functional methods. We used continuous random alterating networks with well-defined topology for the respersentation of chemical order in the material as theoretical precursors. The models were optimized within the DFT framework and compared them to one “ab inito derived” model obtained from quenching a hypothetical melt. The strong chemical order is maintained in the network models even after Car-Parrinello molecular dynamic (CPMD) simulations at elevated temperatures for several pico-seconds, In contrast, the “ab initio derived” model exhibits n-N bonds.

The optimized strutures of Si3N4 have between 2.6 and 3.2 g/vm3 and comprise few topological defects only. The dominant defects are ever over-coordinated Si and N atoms and the 2-connected is averaged over a dozen modles is, averaged over a dozen models, about 1%. Some models are even free of three-connected Si. The calculated bulk moduli decrease with decreasing density of the a-Si3N4 model. We furthermore investigated the properties of the material ater alloying elements such as H and O, espically their capacity to reduces interal strain.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 715: Symposium A – Amorphous and Heterogeneous Silicon-Based Films-2002 , 2002 , A10.1
Copyright
Copyright © Materials Research Society 2002

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] Izumi, A. and Matsumra, H., Appl. Phys. Lett. 71 (1980) 1371.10.1063/1.119897Google Scholar
[2] Kroll, P., J. Non-cryst. Solids 293–295, 238 (2001).10.1016/S0022-3093(01)00676-7Google Scholar
[3] Wooten, F., Winer, K., and Waire, D., Phys. Rev.Lett. 54 (1985) 1392.10.1103/PhysRevLett.54.1392Google Scholar
[4] Kroll, P., to appear in Comput. Mat. Sci. Google Scholar
[5] Kroll, P., Sumbitted to J. Amer. Ceram. Sco. Google Scholar
[6] Hohenberg, P. and Kohn, W., Phys, Rev. A 136, 864 (1964).10.1103/PhysRev.136.B864Google Scholar
[7] Kresse, G. and Hafner, J., Phys. Rev. B47, 47 558 (1993); ibid. 49, 14251 (1994).10.1103/PhysRevB.47.558Google Scholar
[8] Kresse, G. Furthmüller, J., Comput. Mat. Sci. 6 15 (1996).10.1016/0927-0256(96)00008-0Google Scholar
[9] Kroll, P., Dissertation, Darmstadt, 1996.Google Scholar
[10] de Brito-Mota, F., Justo, J.F., Fazzio, A.. Phys. Rev. B58, 8323 (1998).10.1103/PhysRevB.58.8323Google Scholar
[11] Omeltchenko, A. et al., in Materials Therory, Simulations, and Parallel Algorithms, edited by Kaxiras, E., Joannopoulos, J., Vashishta, P., and Kalia, R.K. (Mater. Res. Soc. Proc. 408 PA, 1996), P.175.Google Scholar
[12] Kroll, P., in Defect- and Impurity-Engineered Semiconductors and Devices III. edited by AShok, S., Chevallier, J.P. Johnson, N.M., Sppori, B.L., and Okushi, H. (Mater. Res.Soc.Proc. 719 PA, 2002), sumbitted.Google Scholar
[13] Searle, Tim (Ed.). Properties of Amorphous Silicon and its Alloys, INSPEC, London (1998); and references therein.Google Scholar