Amorphous silicon studied by ab initio molecular dynamics: Preparation, structure, and properties

I. Åtich, Roberto Car, M. Parrinello

Research output: Contribution to journalArticle

217 Scopus citations

Abstract

We present a first-principles molecular-dynamics study of pure amorphous silicon obtained by simulated quench from the melt. A cooling rate of 1014 K/s is sufficient to recover a tetrahedral network starting from a well-equilibrated metallic liquid having average coordination larger than 6. Dramatic changes in physical properties are observed upon cooling. In particular, a gap forms in the electronic spectrum, indicating a metal-to-semiconductor transition. The as-quenched structure has average coordination very close to 4, but contains several coordination defects as well as a large fraction of distorted bonds. Subsequent annealing reduces the amount of strain and the number of defects present in our system. The average structural, dynamical, and electronic properties of our sample are in good agreement with the available experimental data. We report a detailed analysis of the structural relaxation processes accompanying annealing and compare our findings with recent experiments.

Original languageEnglish (US)
Pages (from-to)11092-11104
Number of pages13
JournalPhysical Review B
Volume44
Issue number20
DOIs
StatePublished - Jan 1 1991
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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