Floating bonds and gap states in a-Si and a-Si:H from first principles calculations

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

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

We study in detail by means of ab initio pseudopotential calculations the electronic structure of five-fold coordinated (T5) defects in a-Si and a-Si:H, also during their formation and their evolution upon hydrogenation. The atom-projected densities of states (DOS) and an accurate analysis of the valence charge distribution clearly indicate the fundamental contribution of T5 defects in originating gap states through their nearest neighbors. The interaction with hydrogen can reduce the DOS in the gap annihilating T5 defects.

Original languageEnglish
Pages (from-to)481-486
Number of pages6
JournalEPL
Volume47
Issue number4
DOIs
StatePublished - Aug 11 1999

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