Europium doped zinc sulfide: a correlation between experimental and theoretical calculations

dc.contributorUniversidade Estadual Paulista (UNESP)
dc.creatorFerrer, Mateus M.
dc.creatorSantana, Yuri V. B. de
dc.creatorRaubach, Cristiane W.
dc.creatorLa Porta, Felipe A.
dc.creatorGouveia, Amanda F.
dc.creatorLongo, Elson
dc.creatorSambrano, Julio R.
dc.date2015-03-18T15:53:00Z
dc.date2016-10-25T20:24:26Z
dc.date2015-03-18T15:53:00Z
dc.date2016-10-25T20:24:26Z
dc.date2014-08-01
dc.date.accessioned2017-04-06T07:01:03Z
dc.date.available2017-04-06T07:01:03Z
dc.identifierJournal Of Molecular Modeling. New York: Springer, v. 20, n. 8, 9 p., 2014.
dc.identifier1610-2940
dc.identifierhttp://hdl.handle.net/11449/116284
dc.identifierhttp://acervodigital.unesp.br/handle/11449/116284
dc.identifier10.1007/s00894-014-2375-5
dc.identifierWOS:000340869400042
dc.identifierhttp://dx.doi.org/10.1007/s00894-014-2375-5
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/926933
dc.descriptionThis paper presents the correlation among electronic and optical property effects induced by the addition of different concentrations of europium (Eu3+) in zinc sulfide (ZnS) by microwave-assisted solvothermal (MAS) method. A shift of the photoluminescence (PL) emission was observed with the increase of Eu3+. The periodic DFT calculations with the B3LYP hybrid functional were performed using the CRYS TAL computer code. The UV-vis spectra and theoretical results indicate a decrease in behavior of the energy gap as a function of dopant concentration. Therefore, new localized states are generated in the forbidden band gap region, the new states increase the probability of less energy transitions which may be responsible for a red shift in the PL bands spectrum.
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.languageeng
dc.publisherSpringer
dc.relationJournal Of Molecular Modeling
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectB3LYP
dc.subjectDFT
dc.subjectDoping process
dc.subjectEu
dc.subjectMicrowave
dc.subjectPhotoluminescence
dc.subjectZnS
dc.titleEuropium doped zinc sulfide: a correlation between experimental and theoretical calculations
dc.typeOtro


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