Hydrogen in crystalline and amorphous silicon. A first principles molecular dynamics study

F. Buda, G. L. Chiarotti, R. Car, M. Parrinello

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

Structural and dynamical properties of hydrogen in crystalline and amorphous silicon are analyzed by ab initio molecular dynamics simulations. In the crystalline case we focus mainly on the diffusion process of an isolated positively charged hydrogen impurity at high temperature, finding important dynamical effects. In the amorphous case we analyze the local order and the dynamical properties corresponding to an atomic hydrogen concentration of ~11%, typical of a device quality material. We find that hydrogen atoms form monohydride complexes and show interesting clustering effects. In both crystalline and amorphous cases, our results are in good agreement with available experimental data and give unique insight into the microscopic details of hydrogen incorporation in silicon.

Original languageEnglish (US)
Pages (from-to)98-104
Number of pages7
JournalPhysica B: Physics of Condensed Matter
Volume170
Issue number1-4
DOIs
StatePublished - Apr 1991
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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