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Structural and electronic properties of thin fluorite-structure NiSi 2, CoSi2 and FeSi2 interfaces and precipitates in Si

Lookup NU author(s): Michael Wardle, Professor Jon Goss, Professor Patrick Briddon


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Interface geometry and electronic properties of fluorite-structure NiSi2, CoSi2 and FeSi2 layers in {111} oriented silicon are studied using density functional methods. Of the atomically flat geometries studied, NiSi2 is found to preferentially form an interface where the transition-metal atoms are 7-fold coordinated, whereas CoSi2 and γ-FeSi2 both adopt 8-fold coordinations. Schottky-barrier heights are detailed for the low energy interface structures of the three disilicides. The localisation of states introduced below the Si valence band and in the band-gap are detailed for infinite systems, with preliminary results for finite layers simulated by dislocation dipoles also being discussed. Our calculations support the view that gapstates for suicide precipitates are associated with bounding dislocations rather than the planar interfaces. © 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Publication metadata

Author(s): Wardle MG, Goss JP, Briddon PR, Jones R

Publication type: Article

Publication status: Published

Journal: Physica Status Solidi (A) Applications and Materials

Year: 2005

Volume: 202

Issue: 5

Pages: 883-888

Print publication date: 01/04/2005

ISSN (print): 1862-6300

ISSN (electronic): 1862-6319

Publisher: Wiley-Blackwell


DOI: 10.1002/pssa.200460508


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