First-principles simulations of a-Si and a-Si: H surfaces

Karland A. Kilian, David A. Drabold, James Adams

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

We use ab initio local-density-approximation methods to develop an ab initio model of an a-Si and an a-Si:H surface. Starting with a supercell of bulk a-Si, we remove periodic boundary conditions in one direction and relax the sample using ab initio methods. H is added to remove bulk defects. The surface structure and coordination of atoms is discussed, and defect states are characterized. H is added to dangling bonds on the a-Si:H surface, creating a hydrogen-terminated a-Si:H surface. We explore the relationship between electronic and geometric surface defects.

Original languageEnglish (US)
Pages (from-to)17393-17399
Number of pages7
JournalPhysical Review B
Volume48
Issue number23
DOIs
StatePublished - 1993
Externally publishedYes

Fingerprint

Hydrogen
Local density approximation
Defects
Dangling bonds
simulation
Surface defects
Surface structure
defects
surface defects
Boundary conditions
Atoms
boundary conditions
hydrogen
approximation
electronics
atoms
Direction compound

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

First-principles simulations of a-Si and a-Si : H surfaces. / Kilian, Karland A.; Drabold, David A.; Adams, James.

In: Physical Review B, Vol. 48, No. 23, 1993, p. 17393-17399.

Research output: Contribution to journalArticle

Kilian, Karland A. ; Drabold, David A. ; Adams, James. / First-principles simulations of a-Si and a-Si : H surfaces. In: Physical Review B. 1993 ; Vol. 48, No. 23. pp. 17393-17399.
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