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First-principles calculations of iron-hydrogen reactions in silicon
Department of Physics and I3N, University of Aveiro, Campus Santiago, 3810-193 Aveiro, Portugal.
Department of Physics and I3N, University of Aveiro, Campus Santiago, 3810-193 Aveiro, Portugal.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-0292-1159
2018 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 123, no 24, article id 245703Article in journal (Refereed) Published
Abstract [en]

Controlling the contamination of silicon materials by iron, especially dissolved interstitial iron (Fe-i), is a longstanding problem with recent developments and several open issues. Among these, we have the question whether hydrogen can assist iron diffusion or if significant amounts of substitutional iron (Fe-s) can be created. Using density functional calculations, we explore the structure, formation energies, binding energies, migration, and electronic levels of several FeH complexes in Si. We find that a weakly bound FeiH pair has a migration barrier close to that of isolated Fe-i and a donor level at E-v + 0.5 eV. Conversely, FeiH2 (0/+) is estimated at E-v + 0.33 eV. These findings suggest that the hole trap at E-v + 0.32 eV obtained by capacitance measurements should be assigned to FeiH2 . FesH-related complexes show only deep acceptor activity and are expected to have little effect on minority carrier life-time in p-type Si. The opposite conclusion can be drawn for n-type Si. We find that while in H-free material Fe i defects have lower formation energy than Fe-s , in hydrogenated samples Fe-s -related defects become considerably more stable. This would explain the observation of an electron paramagnetic resonance signal attributed to a FesH-related complex in hydrogenated Si, which was quenched from above 1000 degrees C to iced-water temperature.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2018. Vol. 123, no 24, article id 245703
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Applied Physics
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URN: urn:nbn:se:ltu:diva-70160DOI: 10.1063/1.5039647ISI: 000437034500044Scopus ID: 2-s2.0-85049239103OAI: oai:DiVA.org:ltu-70160DiVA, id: diva2:1235356
Note

Validerad;2018;Nivå 2; 2018-07-25 (inah)

Available from: 2018-07-25 Created: 2018-07-25 Last updated: 2018-08-08Bibliographically approved

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