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Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets
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Surface orientation effects in crystalline-amorphous silicon interfaces.

Michael Nolan1, Merid Legesse, Giorgos Fagas

  • 1Tyndall National Institute, University College Cork, Lee Maltings, Cork, Ireland. michael.nolan@tyndall.ie

Physical Chemistry Chemical Physics : PCCP
|October 6, 2012
PubMed
Summary
This summary is machine-generated.

This study explores amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) interfaces with crystalline silicon (c-Si). Results show electronic properties are more affected by interface formation than atomic structure.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Understanding interfaces between amorphous and crystalline silicon is crucial for semiconductor device performance.
  • Amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) are key materials in various electronic applications.
  • The atomic and electronic structure of these interfaces dictates their functional properties.

Purpose of the Study:

  • To investigate the atomic and electronic structure of interfaces between amorphous silicon (a-Si) or hydrogenated amorphous silicon (a-Si:H) and crystalline silicon (c-Si).
  • To analyze the influence of different crystalline silicon surface orientations ((100), (110), (111)) on interface properties.
  • To compare the perturbation of atomic structure versus electronic properties at these interfaces.

Main Methods:

  • Empirical potential and density functional theory (DFT) studies were employed.
  • Classical molecular dynamics (MD) simulations were used to model the melting and quenching process for a-Si formation.
  • DFT calculations were performed for structural relaxation and electronic property analysis of a-Si/c-Si and a-Si:H/c-Si interfaces.

Main Results:

  • The (100) c-Si surface formed the thickest a-Si region, while the (110) surface formed the smallest.
  • A distinct structural interface region of approximately one atomic layer was identified.
  • Electronic properties showed a larger interface layer perturbation compared to the atomic structure.
  • Optical absorption spectra revealed significant effects due to different a-Si and a-Si:H formations on various Si surfaces.

Conclusions:

  • The stability of the c-Si surface influences the thickness of the amorphous silicon layer.
  • Electronic properties of the amorphous/crystalline silicon interface are more sensitive to interface formation than atomic structure.
  • The orientation of the crystalline silicon surface significantly impacts the electronic and optical properties of the interface.