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Please use this identifier to cite or link to this item: http://acervodigital.unesp.br/handle/11449/116284
Title: 
Europium doped zinc sulfide: a correlation between experimental and theoretical calculations
Author(s): 
Institution: 
  • Universidade Federal de São Carlos (UFSCar)
  • Universidade Estadual Paulista (UNESP)
ISSN: 
1610-2940
Sponsorship: 
  • Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
  • Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
  • Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
Sponsorship Process Number: 
  • FAPESP: 12/14468-1
  • FAPESP: 12/22823-6 2012/07967-1
  • FAPESP: 13/07296-2
  • FAPESP: 13/19289-0
  • CNPq: 573636/2008-7
Abstract: 
This 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.
Issue Date: 
1-Aug-2014
Citation: 
Journal Of Molecular Modeling. New York: Springer, v. 20, n. 8, 9 p., 2014.
Time Duration: 
9
Publisher: 
Springer
Keywords: 
  • B3LYP
  • DFT
  • Doping process
  • Eu
  • Microwave
  • Photoluminescence
  • ZnS
Source: 
http://dx.doi.org/10.1007/s00894-014-2375-5
URI: 
Access Rights: 
Acesso restrito
Type: 
outro
Source:
http://repositorio.unesp.br/handle/11449/116284
Appears in Collections:Artigos, TCCs, Teses e Dissertações da Unesp

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