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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.
Author(s): Al-Ani OA, Goss JP, Briddon PR, Rayson MJ, Cowern NEB
Publication type: Article
Publication status: Published
Journal: Journal of Crystal Growth
Print publication date: 15/06/2017
Online publication date: 08/10/2016
Acceptance date: 02/04/2016
ISSN (print): 0022-0248
Publisher: Elsevier BV
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