Coordination defects in amorphous silicon and hydrogenated amorphous silicon: A characterization from first-principles calculations

M. Peressi, M. Fornari, S. De Gironcoli, L. De Santis, A. Baldereschi

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

We study by means of the first-principles pseudopotential method the coordination defects in amorphous silicon and hydrogenated amorphous silicon, also in their formation and their evolution upon hydrogen interaction. An accurate analysis of the valence charge distribution and of the ‘electron localization function’ allows us to resolve possible ambiguities in the bonding configuration, and in particular to identify clearly threefold (T3) and fivefold (T5) coordinated defects. We found that electronic states in the gap can be associated with both kinds of defect and that in both cases the interaction with hydrogen can reduce the density of states in the gap.

Original languageEnglish
Pages (from-to)515-521
Number of pages7
JournalPhilosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
Volume80
Issue number4
DOIs
StatePublished - Apr 2000

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