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.
|Number of pages||6|
|Journal||Materials Research Society Symposium - Proceedings|
|State||Published - 2005|
|Event||2005 materials Research Society Spring Meeting - San Francisco, CA, United States|
Duration: 28 Mar 2005 → 1 Apr 2005