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Interstitial Fe-pairs in silicon

Lookup NU author(s): Oras Al-Ani, Professor Jon Goss, Professor Patrick Briddon, Dr Mark Rayson, Emeritus Professor Nick Cowern


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© 2016 Elsevier B.V. Iron is a common deleterious transition metal contaminant in multicrystalline silicon solar cell material. Although most attention to-date has focused upon mobile interstitial Fe, we show the formation of pairs is energetically favourable. Of particular note are the magnetic order predicted for pairs as a function of inter-nuclear distance, and that the third-neighbour pair is the most favourable form, but is predicted to exist in antiferromagnetic form, bound relative to isolated interstitials by 0.3. eV. We also note that the migration barrier for Fe-pairs is lower than individual interstitials, suggesting that pairs may be a key contributor to Fe diffusion and precipitation.

Publication metadata

Author(s): Al-Ani OA, Goss JP, Briddon PR, Rayson MJ, Cowern NEB

Publication type: Article

Publication status: Published

Journal: Journal of Crystal Growth

Year: 2017

Volume: 468

Pages: 54-56

Print publication date: 15/06/2017

Online publication date: 08/10/2016

Acceptance date: 02/04/2016

ISSN (print): 0022-0248

Publisher: Elsevier BV


DOI: 10.1016/j.jcrysgro.2016.09.078


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