Doping of ultra-thin Si films: Combined first-principles calculations and experimental study

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dc.contributor.authorGity, Farzan
dc.contributor.authorMeaney, Fintan
dc.contributor.authorCurran, Anya
dc.contributor.authorHurley, Paul K.
dc.contributor.authorFahy, Stephen B.
dc.contributor.authorDuffy, Ray
dc.contributor.authorAnsari, Lida
dc.contributor.funderHorizon 2020en
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderHigher Education Authorityen
dc.contributor.funderIrish Research Councilen
dc.date.accessioned2021-01-06T15:47:07Z
dc.date.available2021-01-06T15:47:07Z
dc.date.issued2021-01-04
dc.date.updated2021-01-06T15:31:50Z
dc.descriptionThis paper is selected as Featureden
dc.description.abstractThis paper presents comprehensive density functional theory-based simulations to understand the characteristics of dopant atoms in the core and on the surface of ultra-thin sub-5 nm Si films. Quantum confinement-induced bandgap widening has been investigated for doped Si films considering two different doping concentrations. Thickness-dependent evolution of dopant formation energy is also extracted for the thin films. It is evident from the results that doping thinner films is more difficult and that dopant location at the surface is energetically more favorable compared to core dopants. However, the core dopant generates a higher density of states than the surface dopant. Projecting the carrier states in the doped Si film onto those of a reference intrinsic film reveals dopant-induced states above the conduction band edge, as well as perturbations of the intrinsic film states. Furthermore, to experimentally evaluate the ab initio predictions, we have produced ex situ phosphorus-doped ultra-thin-Si-on-oxide with a thickness of 4.5 nm by the beam-line ion implantation technique. High-resolution transmission electron microscopy has confirmed the thickness of the Si film on oxide. Transfer length method test structures are fabricated, and the temperature-dependent electrical characterization has revealed the effective dopant activation energy of the ion-implanted phosphorus dopant to be ≤ 13.5 meV, which is consistent with our theoretical predictions for comparable film thickness. Ultra-thin Si films are essential in the next generation of Si-based electronic devices, and this study paves the way toward achieving that technology.en
dc.description.sponsorshipScience Foundation Ireland and Higher Education Authority (SFI/HEA Irish Centre for High-End Computing (ICHEC)); Irish Research Council (IRC Award Nos.GOIPD/2018/653 and EPSPG/2017/356)en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid015701en
dc.identifier.citationGity, F., Meaney, F., Curran, A., Hurley, P. K., Fahy, S., Duffy, R. and Ansari, L. (2021) 'Doping of ultra-thin Si films: Combined first-principles calculations and experimental study', Journal of Applied Physics, 129(1), 015701 (10 pp). doi: 10.1063/5.0035693en
dc.identifier.doi10.1063/5.0035693en
dc.identifier.eissn1089-7550
dc.identifier.endpage10en
dc.identifier.issn0021-8979
dc.identifier.issued1en
dc.identifier.journaltitleJournal of Applied Physicsen
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/10864
dc.identifier.volume121en
dc.language.isoenen
dc.publisherAmerican Institute of Physicsen
dc.relation.projectinfo:eu-repo/grantAgreement/EC/H2020::RIA/654384/EU/Access to European Nanoelectronics Network/ASCENTen
dc.relation.urihttps://aip.scitation.org/doi/10.1063/5.0035693
dc.rights© 2021 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) licenseen
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/en
dc.subjectDopingen
dc.subjectFirst-principle calculationsen
dc.subjectIon implantationen
dc.subjectQuantum confinementen
dc.subjectThin filmsen
dc.subjectSemiconductor device fabricationen
dc.subjectElectrical characterizationen
dc.subjectElectronic band structureen
dc.subjectActivation energiesen
dc.subjectDensity functional theoryen
dc.titleDoping of ultra-thin Si films: Combined first-principles calculations and experimental studyen
dc.typeArticle (peer-reviewed)en
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