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

Journal of Molecular Modeling Volume: 20 Issue: 8 Published: 2014

FE-SEM images of a) pure ZnS and b) ZnS:Eu 4 %

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Writers: Mateus M. Ferrer, Yuri V. B. de Santana, Cristiane W. Raubach, Felipe A. La Porta, Amanda F. Gouveia, Elson Longo, Julio R. Sambrano

Keywords: B3LYP; DFT; Doping process; Eu; Microwave; Photoluminescence; ZnS

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.

Rose Portasio
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