Structure of a-Si:H from Harris-functional molecular dynamics

Blair Tuttle, James B. Adams

Research output: Contribution to journalArticlepeer-review

26 Scopus citations


Using Harris-functional molecular dynamics, we generate a 242-atom model of hydrogenated amorphous silicon. Our model has a hydrogen concentration of 11%, which is in the range of device-quality films. To produce our model, we first form a liquid at ∼1800 K and then quench to produce an amorphous structure at ∼300 K. We find our model produces radial distribution functions, which compare favorably with previous experimental and theoretical results. We investigate the limitations of molecular-dynamics-based methods for producing amorphous structures. In addition, we examine the hydrogen structures present, which include isolated SiH bonds and clusters of 2-7 Si-H bonds. The role of hydrogen and the relevance of these clusters is discussed.

Original languageEnglish (US)
Pages (from-to)16265-16271
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number24
StatePublished - 1996
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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