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Theoretical investigations of the diffusion of nitrogen-pair defects in silicon

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


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The formation of oxygen precipitates and microvoids as well as the movement and growth of dislocations are strongly affected by the presence of nitrogen. However, the diffusion mechanism of nitrogen is unclear with several conflicting reports in the literature. Here, ab initio density functional theory is used to investigate diffusion mechanisms of the nitrogen-pair defect in silicon. We find a new metastable nitrogen-pair defect structure, which is lower in energy than any structures previously considered as intermediate structures in the minimum energy paths. Thus, by including this new metastable structure, we suggest a more likely, alternative reaction path whose barrier is 2.69 eV. This is compared with experimental barriers.

Publication metadata

Author(s): Fujita N, Jones R, Goss JP, Frauenheim T, Oberg S, Briddon PR

Publication type: Conference Proceedings (inc. Abstract)

Publication status: Published

Conference Name: Gettering and Defect Engineering in Semiconductor Technology XI

Year of Conference: 2005

Pages: 407-412

ISSN: 9783908451136

Publisher: Uetikon-Zuerich

Library holdings: Search Newcastle University Library for this item