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Voids in silicon as a sink for interstitial iron: A density functional study

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


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© 2016 Elsevier B.V. Transition metals, and in particular iron, are deleterious when contaminating electronic grade silicon. The gettering of these impurities to less important regions of devices is therefore a key mechanism in the optimisation of materials for applications such as photovoltaics. Voids are one potential gettering site for iron, and we present the results of a density function study on the binding of interstitial iron at such a location. We find a binding energy of around 2. eV, with the various sites at the model void lead to a wide range of binding energies. Perhaps surprisingly, we find that the most stable site lies just outside the void, which may explain the experimental observation that only a single layer of iron forms at voids. The direct relationship between binding energy and strain that caused by segregate iron atom at the sites that provided by the void structure are also presented.

Publication metadata

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

Publication type: Article

Publication status: Published

Journal: Journal of Crystal Growth

Year: 2017

Volume: 468

Pages: 101-103

Print publication date: 15/06/2017

Online publication date: 13/10/2016

Acceptance date: 12/10/2016

ISSN (print): 0022-0248

ISSN (electronic): 1873-5002

Publisher: Elsevier BV


DOI: 10.1016/j.jcrysgro.2016.10.021


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