First-principles simulations of a-Si:H surfaces

Karland A. Kilian, James Adams

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


We have constructed atomistic models of a-Si:H surfaces which differ in their bulk H concentration. The models are constructed by cleaving bulk a-Si:H structures and passivating the new surfaces with H. We analyse the geometric and electronic structure of each surface and compare them. These models will be useful for future studies of chemical reactions on the surface.

Original languageEnglish (US)
Pages (from-to)549-562
Number of pages14
JournalModelling and Simulation in Materials Science and Engineering
Issue number6
StatePublished - Nov 1997

ASJC Scopus subject areas

  • Modeling and Simulation
  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications


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