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dc.contributor.authorRodríguez Prieto, Álvaro
dc.contributor.authorBowler, D. R.
dc.date.accessioned2024-02-08T11:11:24Z
dc.date.available2024-02-08T11:11:24Z
dc.date.issued2009-10-12
dc.identifier.citationPhysical Review B 80(15) : (2009) // Article ID 155426es_ES
dc.identifier.issn2469-9950
dc.identifier.issn2469-9969
dc.identifier.urihttp://hdl.handle.net/10810/65462
dc.description.abstractIn this paper we use density-functional theory calculations to analyze both the stability and diffusion of Cu adatoms near and on the H-passivated Si 001 surface. Two different Cu sources are considered: depositing Cu from vacuum, and contaminating Cu outdiffusing from bulk Si. Deposited Cu from vacuum quickly moves subsurface to an interstitial site in the third Si layer T2 . Once there, Cu adatoms enter a subsurface zigzag migration route between T2 and another subsurface site, T2 → HSL→ T2, along the dimer row direction. Contaminating Cu outdiffusing from bulk is found to be a fast diffuser along both parallel and perpendicular directions to the dimer row when far from the surface. It is attracted to the layers close to the surface and becomes trapped at an interstitial site located at the sixth Si layer T3 . As the outdiffusing Cu atoms get closer to the surface, a channeling zigzag diffusion along the dimer row direction, similar to that one followed by deposited Cu from vacuum, is favoured over diffusion along the perpendicular direction. These results are consistent with previous experimental work done on similar systems and will motivate further experiments on the interesting interaction between Cu and Si surfaces.es_ES
dc.description.sponsorshipA.R.P. is funded by the Basque Government. D.R.B. is funded by the Royal Society.
dc.language.isoenges_ES
dc.publisherAmerican Physical Societyes_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.subjectDFTes_ES
dc.subjectSi (001) surface
dc.subjectCu
dc.titleAb initio study of subsurface diffusion of Cu on the H-passivated Si(001) surfacees_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.holder(c) 2009 American Physical Societyes_ES
dc.relation.publisherversionhttps://journals.aps.org/prb/pdf/10.1103/PhysRevB.80.155426es_ES
dc.identifier.doi10.1103/PhysRevB.80.155426
dc.departamentoesMatemática aplicadaes_ES
dc.departamentoeuMatematika aplikatuaes_ES


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