Generation of amorphous silicon structures by rapid quenching: A molecular-dynamics study

Manabu Ishimaru, Shinji Munetoh, Teruaki Motooka

Research output: Contribution to journalArticle

114 Citations (Scopus)

Abstract

Amorphous silicon ((Formula presented)-Si) networks have been generated from melted Si with various quenching rates by molecular-dynamics (MD) simulations employing the Tersoff potential. The cooling rates were set between (Formula presented) and (Formula presented) the latter is the slowest quenching rate in MD simulations previously performed. Although the atomic configurations formed by the cooling rate of (Formula presented) could reproduce the radial distribution function of (Formula presented)-Si obtained experimentally, they contained numerous structural defects such as threefold- and fivefold-coordinated atoms. As the cooling rate decreased, the average coordination number became (Formula presented) and tetrahedral bonds predominated. The structural and dynamical properties of (Formula presented)-Si generated by a cooling rate with (Formula presented) were in excellent agreement with those of (Formula presented)-Si obtained experimentally.

Original languageEnglish
Pages (from-to)15133-15138
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume56
Issue number23
DOIs
Publication statusPublished - Jan 1 1997

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Rapid quenching
Amorphous silicon
amorphous silicon
Molecular dynamics
molecular dynamics
Cooling
Quenching
cooling
Computer simulation
Distribution functions
quenching
Atoms
Defects
coordination number
radial distribution
simulation
distribution functions

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Generation of amorphous silicon structures by rapid quenching : A molecular-dynamics study. / Ishimaru, Manabu; Munetoh, Shinji; Motooka, Teruaki.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 56, No. 23, 01.01.1997, p. 15133-15138.

Research output: Contribution to journalArticle

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