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dc.contributor.authorPeelaers, H.en_US
dc.contributor.authorDurgun, E.en_US
dc.contributor.authorPartoens, B.en_US
dc.contributor.authorBilc, D. I.en_US
dc.contributor.authorGhosez, P.en_US
dc.contributor.authorVan De Walle C. G.en_US
dc.contributor.authorPeeters, F. M.en_US
dc.date.accessioned2018-04-12T11:04:57Z
dc.date.available2018-04-12T11:04:57Z
dc.date.issued2017-01en_US
dc.identifier.issn0953-8984
dc.identifier.urihttp://hdl.handle.net/11693/37172
dc.description.abstractThe effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G0W0 calculations.en_US
dc.language.isoEnglishen_US
dc.source.titleJournal of Physics Condensed Matteren_US
dc.relation.isversionofhttps://doi.org/10.1088/1361-648X/aa5768en_US
dc.subjectConfinement effectsen_US
dc.subjectFirst-principles calculationsen_US
dc.subjectShallow impuritiesen_US
dc.subjectSi nanowiresen_US
dc.subjectCalculationsen_US
dc.subjectDoping (additives)en_US
dc.subjectElectronic structureen_US
dc.subjectImpuritiesen_US
dc.subjectNanowiresen_US
dc.subjectSiliconen_US
dc.subjectConfinement effectsen_US
dc.subjectDielectric confinementen_US
dc.subjectEffective-mass theoryen_US
dc.subjectElectronic structure calculationsen_US
dc.subjectFirst-principles calculationen_US
dc.subjectLow concentrationsen_US
dc.subjectShallow impuritiesen_US
dc.subjectSi nanowireen_US
dc.subjectDensity functional theoryen_US
dc.titleAb initio study of hydrogenic effective mass impurities in Si nanowiresen_US
dc.typeArticleen_US
dc.departmentUNAM - Institute of Materials Science and Nanotechnology
dc.citation.spage095303-1en_US
dc.citation.spage095303-7en_US
dc.citation.volumeNumber29en_US
dc.citation.issueNumber9en_US
dc.identifier.doi10.1088/1361-648X/aa5768en_US
dc.publisherInstitute of Physics Publishingen_US


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