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Passivation of copper in silicon by hydrogen
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
Department of Electrical Engineering, Lappeenranta University of Technology.
Laboratory of Physics, Helsinki University of Technology.
School of Physics, University of Exeter.
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2005 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 72, no 23Article in journal (Refereed) Published
Abstract [en]

The structures and energies of model defects consisting of copper and hydrogen in silicon are calculated using the AIMPRO local-spin-density functional method. For isolated copper atoms, the lowest energy location is at the interstitial site with Td symmetry. Substitutional copper atoms are found to adopt a configuration with D2d symmetry. We conclude that the symmetry is lowered from Td due to the Jahn-Teller effect. Interstitial hydrogen atoms are found to bind strongly to substitutional copper atoms with an energy that is more than the difference in formation energy over the interstitial site for Cu. The resulting complex has C2v symmetry in the -2 charge state where the H atom is situated about 1.54 Å away from the Cu atom in a [100] direction. In other charge states the symmetry of the defect is lowered to Cs or C1. A second hydrogen atom can bind to this complex with nearly the same energy as the first. Two structures are found for copper dihydride complexes that have nearly equal energies; one with C2 symmetry, and the other with Cs symmetry. The binding energy for a third hydrogen atom is slightly more than for the first. Calculated electronic levels for the model defects relative to one another are found to be in fair to good agreement with experimental data, except for the copper-dihydride complex. The copper trihydride complex has no deep levels in the bandgap, according to our calculations.

Place, publisher, year, edition, pages
2005. Vol. 72, no 23
Keyword [en]
density functional theory, doping, point defects, impurities, lattice vacancies, electronic band structure, electronic energy levels, Jahn-Teller effect, semiconductors, silicon, Si, copper, Cu, hydrogen, Natural sciences - Physics, Materials science - Functional materials
Keyword [sv]
Naturvetenskap - Fysik, Teknisk materialvetenskap - Funktionella material
Research subject
Scientific Computing
URN: urn:nbn:se:ltu:diva-7800DOI: 10.1103/PhysRevB.72.235205Local ID: 63889860-bcf4-11db-9be7-000ea68e967bOAI: diva2:980690
Validerad; 2005; Bibliografisk uppgift: Paper id:: 235205; 20070215 (kani)Available from: 2016-09-29 Created: 2016-09-29Bibliographically approved

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