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Ab Initio Identification of the Nitrogen Diffusion Mechanism in Silicon

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Title: Ab Initio Identification of the Nitrogen Diffusion Mechanism in Silicon
Creators: Stoddard, Nathan; Pichler, Peter; Duscher, Gerd; Windl, Wolfgang
Issue Date: 2005-07-06
Publisher: American Physical Society
Citation: Nathan Stoddard et al, "Ab Initio Identification of the Nitrogen Diffusion Mechanism in Silicon," Physical Review Letters 95, no. 2 (2005), doi:10.1103/PhysRevLett.95.025901
DOI: 10.1103/PhysRevLett.95.025901
Abstract: In this Letter, we present ab initio results identifying a new diffusion path for the nitrogen pair complex in silicon, resulting in an effective diffusivity of 67exp (-2.38 eV/kT) cm^2/s. This nudged elastic band result is compared with other nitrogen diffusion paths and mechanisms, and is determined to have unmatched agreement with experimental results. It is also shown that careful consideration of total energy corrections and use of a fully temperature-dependent diffusion prefactor have modest but important effects on the calculation of diffusivity for paired and for interstitial nitrogen.
ISSN: 1079-7114
URI: http://hdl.handle.net/1811/48138
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