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Modelling of the Structural and Dynamical Properties of Porous Silicon

Published online by Cambridge University Press:  10 February 2011

J. L. Gavartin  and
C. C. Matthai
J. L. Gavartin
Affiliation:
Department of Physics and Astronomy, University of Wales Cardiff, PO Box 913, Cardiff CF2 3YB, U.K., j.gavartin@astro.cf.ac.uk Institute of Chemical Physics, University of Latvia, LV1586 Riga, Latvia
C. C. Matthai
Affiliation:
Department of Physics and Astronomy, University of Wales Cardiff, PO Box 913, Cardiff CF2 3YB, U.K., j.gavartin@astro.cf.ac.uk
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Abstract

The changes in the radial distribution function (RDF) and vibrational density of states (DOS) of porous silicon (p-Si) with change of porosity are studied within a modified diffusion limited aggregation model and molecular dynamics simulations. By decomposing the first peak of the radial distribution function of p-Si on to partial RDFs, for atoms having different coordinations, and partial RDFs, for bonds connecting atoms with different coordinations, we show that appearance of the structure in the first peak of the RDF in p-Si is stipulated by bonds between undercoordinated surface atoms. The vibrational DOS projected on surface atoms are also shown to be different from that corresponding to crystalline phonons. It is characterised by the relative increase of the intensity of vibrations in the acoustic region and by appearance of surface-like vibrations split from the optical band.

Keywords

Porous Silicon, Radial Distribution Function, Diffusion Limited Aggregate, Vibrational Density of States
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 407: Symposium M – Disordered Materials and Interfaces-Fractals, structure and Dynamics , 1995 , 45
Copyright
Copyright © Materials Research Society 1996

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References

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