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A density functional study of iron segregation at ISFs and Sigma-5-(001) GBs in mc-Si

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


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Removal of the dilaterous effects of iron in silicon is critical for the performance of multicrystalline silicon (mc-Si) solar cells, with internal gettering at extended defects including stacking faults and grain boundaries being one possibility. We present the results of a de function study of the behaviour of iron at the intrinsic stacking fault and (001)-Σ5 twist grain boundary, which both represent examples of fully bonded systems. Our results show iron is bound more strongly to the grain-boundary than the stacking fault, which we ascribe to a combination of Si-Fe chemistry and strain relaxation. However, we find that the binding energy of a single Fe atom to these extended defects is modest, and less than 0.5 eV.

Publication metadata

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

Publication type: Article

Publication status: Published

Journal: Solid State Phenomena

Year: 2016

Volume: 242

Pages: 224-229

Online publication date: 23/10/2015

Acceptance date: 26/05/2016

ISSN (print): 1012-0394

ISSN (electronic): 1662-9779

Publisher: Trans Tech Publications


DOI: 10.4028/


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