Experimental TDPAC and theoretical DFT study of structural, electronic, and hyperfine properties in (111In → )111Cd-doped SnO2 semiconductor

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dc.contributor.authorDARRIBA, GERMAN N.
dc.contributor.authorMUNOZ, EMILIANO L.
dc.contributor.authorCARBONARI, ARTUR W.
dc.contributor.authorRENTERIA, MARIO
dc.coverageInternacionalpt_BR
dc.date.accessioned2018-11-30T13:22:31Z
dc.date.available2018-11-30T13:22:31Z
dc.date.issued2018pt_BR
dc.description.abstractIn this paper we investigate the effect of Cd doping at ultralow concentrations in SnO2 both experimentally, by measuring the temperature dependence of the electric quadrupole hyperfine interactions with time-differential γ–γ perturbed angular correlation (TDPAC) spectroscopy using 111Cd as probe nuclei, and theoretically, by performing first-principles calculations based on the density functional theory. TDPAC spectra were successfully analyzed with a time-dependent on–off model for the perturbation factor. These results show combined dynamic plus static interactions whose electric-field-gradients were associated in this model to different stable electronic configurations close to the Cd atoms. The dynamic regime is then originated in fast fluctuations between these different electronic configurations. First-principles calculation results show that the Cd impurity introduces a double acceptor level in the top of the valence band of the doped semiconductor and produces isotropic outward relaxations of the nearest oxygen neighbors. The variation of the calculated electric-field gradient tensor as a function of the charge state of the Cd impurity level shows an interesting behavior that explains the experimental results, giving strong support from first-principles to the electron-capture after-effects proposed scenario. The electron-capture decay of the parent 111In to 111Cd as well as the double acceptor character of the 111Cd impurity and the electric nature of the host are shown to contribute to the existence of these types of time-dependent hyperfine interactions.pt_BR
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)pt_BR
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)pt_BR
dc.description.sponsorshipIDFAPESP: 14/14001-1pt_BR
dc.description.sponsorshipIDCNPq: 305046/2013-6pt_BR
dc.format.extent17423-17436pt_BR
dc.identifier.citationDARRIBA, GERMAN N.; MUNOZ, EMILIANO L.; CARBONARI, ARTUR W.; RENTERIA, MARIO. Experimental TDPAC and theoretical DFT study of structural, electronic, and hyperfine properties in (111In → )111Cd-doped SnO2 semiconductor: Ab initio modeling of the electron-capture-decay after-effects phenomenon. <b>Journal of Physical Chemistry C</b>, v. 122, n. 30, p. 17423-17436, 2018. DOI: <a href="https://dx.doi.org/10.1021/acs.jpcc.8b03724">10.1021/acs.jpcc.8b03724</a>. Disponível em: http://repositorio.ipen.br/handle/123456789/29297.
dc.identifier.doi10.1021/acs.jpcc.8b03724pt_BR
dc.identifier.fasciculo30pt_BR
dc.identifier.issn1932-7447pt_BR
dc.identifier.orcidaguardandopt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-4499-5949
dc.identifier.percentilfi71.55pt_BR
dc.identifier.percentilfiCiteScore89.50
dc.identifier.urihttp://repositorio.ipen.br/handle/123456789/29297
dc.identifier.vol122pt_BR
dc.relation.ispartofJournal of Physical Chemistry Cpt_BR
dc.rightsclosedAccesspt_BR
dc.subjectsemiconductor materials
dc.subjectspectroscopy
dc.subjecttantalum 181 target
dc.subjecthyperfine structure
dc.subjectdoped materials
dc.subjectmeasuring methods
dc.subjectpolycrystals
dc.titleExperimental TDPAC and theoretical DFT study of structural, electronic, and hyperfine properties in (111In → )111Cd-doped SnO2 semiconductorpt_BR
dc.typeArtigo de periódicopt_BR
dspace.entity.typePublication
ipen.autorARTUR WILSON CARBONARI
ipen.codigoautor1437
ipen.contributor.ipenauthorARTUR WILSON CARBONARI
ipen.date.recebimento18-11pt_BR
ipen.identifier.fi4.309pt_BR
ipen.identifier.fiCiteScore7.6
ipen.identifier.ipendoc25084pt_BR
ipen.identifier.iwosWoSpt_BR
ipen.range.fi3.000 - 4.499
ipen.range.percentilfi50.00 - 74.99
ipen.subtituloAb initio modeling of the electron-capture-decay after-effects phenomenonpt_BR
ipen.type.genreArtigo
relation.isAuthorOfPublication8f236231-e73c-4182-a596-d83e49cd0404
relation.isAuthorOfPublication.latestForDiscovery8f236231-e73c-4182-a596-d83e49cd0404
sigepi.autor.atividadeCARBONARI, ARTUR W.:1437:310:Npt_BR
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