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

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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 CRYSTAL 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.

Figure

A shift of the photoluminescence emission was observed with the increase of Eu3+ in a ZnS matrix. Experimental and theoretical results indicate a decrease in behavior of the energy gap as a function of dopant concentration due to the new localized states in the forbidden band gap region.

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Acknowledgments

The authors appreciate the support of the Brazilian research financing institutions: CAPES, FAPESP (2012/14468-1, 2012/22823-6 2012/07967-1, 2013/07296-2, 2013/19289-0), and CNPq (573636/2008-7).

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Authors and Affiliations

  1. INCTMN-UFSCar, Universidade Federal de São Carlos, P.O. Box 676, 13565-905, São Carlos, SP, Brazil

    Mateus M. Ferrer, Yuri V. B. de Santana, Cristiane W. Raubach & Amanda F. Gouveia

  2. INCTMN-UNESP, São Paulo State University, P.O. Box 355, 14801-907, Araraquara, SP, Brazil

    Felipe A. La Porta & Elson Longo

  3. Grupo de Modelagem e Simulação Molecular, INCTMN-UNESP, São Paulo State University, P.O. Box 473, 17033-360, Bauru, SP, Brazil

    Julio R. Sambrano

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  1. Mateus M. Ferrer
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  2. Yuri V. B. de Santana
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Correspondence to Julio R. Sambrano.

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This paper belongs to Topical Collection QUITEL 2013

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Ferrer, M.M., de Santana, Y.V.B., Raubach, C.W. et al. Europium doped zinc sulfide: a correlation between experimental and theoretical calculations. J Mol Model 20, 2375 (2014). https://doi.org/10.1007/s00894-014-2375-5

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