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Modelling of the Structural and Dynamical Properties of Porous Silicon

  • J. L. Gavartin (a1) (a2) and C. C. Matthai (a1)

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.

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Keywords

Modelling of the Structural and Dynamical Properties of Porous Silicon

  • J. L. Gavartin (a1) (a2) and C. C. Matthai (a1)

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