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Ab initio investigation of boron diffusion paths in germanium
School of Physics, University of Exeter.
School of Physics, University of Exeter.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
University of Newcastle Upon Tyne, School of Natural Science, Newcastle Upon Tyne.
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 7Article in journal (Refereed) Published
Abstract [en]

Experimental data indicate that boron diffuses very differently in Ge than in Si. To examine the kinetics of boron diffusion, density functional calculations were performed on a variety of boron diffusion mechanisms, including interstitial and vacancy-mediated paths, as well as a correlated exchange mechanism. It was found that although vacancy and correlated exchange mechanisms possess high diffusion barriers comparable with experiment, the barrier for interstitial-mediated diffusion lies around 3.8 eV and is similar to those found for boron diffusion in Si. This estimate is well below the experimental activation energy. The difference is attributed to the failure of the theory to include the effect of electronic excitations.

Place, publisher, year, edition, pages
2008. Vol. 77, no 7
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-12709DOI: 10.1103/PhysRevB.77.075208ISI: 000253764200080Scopus ID: 2-s2.0-40949115366Local ID: bdfbe370-0225-11dd-9241-000ea68e967bOAI: oai:DiVA.org:ltu-12709DiVA, id: diva2:985660
Note
Validerad; 2008; Bibliografisk uppgift: Paper id:: 75208; 20080404 (pafi)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Öberg, Sven

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