Diffusion of fluorine-silicon interstitial complex in crystalline silicon

Scott A. Harrison, Thomas F. Edgar, Gyeong S. Hwang

Research output: Contribution to journalConference articlepeer-review


Based on first principles density functional theory calculations, we identify the structure and diffusion pathway for a fluorine-silicon interstitial complex (F-Sii) We find the F-Sii complex to be most stable in the singly positive charge state at all Fermi levels. At mid-gap, the complex is found to have a binding energy of 1.08 eV relative to bond-centered F+ and (110)-split Sii. We find the F-Sii complex has an overall migration barrier of 0.76 eV, which suggests that this complex may play an important role in fluorine diffusion. Our results should lead to more accurate models that describe the behavior of fluorine co-implants crystalline silicon.

Original languageEnglish
Article numberE9.1
Pages (from-to)65-70
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
StatePublished - 2005
Event2005 materials Research Society Spring Meeting - San Francisco, CA, United States
Duration: 28 Mar 20051 Apr 2005


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