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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Ferrer, Mateus M. [1] ; de Santana, Yuri V. B. [1] ; Raubach, Cristiane W. [1] ; La Porta, Felipe A. [2] ; Gouveia, Amanda F. [1] ; Longo, Elson [2] ; Sambrano, Julio R. [3]
Total Authors: 7
[1] Univ Fed Sao Carlos, INCTMN UFSCar, BR-13565905 Sao Carlos, SP - Brazil
[2] Sao Paulo State Univ, INCTMN UNESP, BR-14801907 Araraquara, SP - Brazil
[3] Sao Paulo State Univ, INCTMN UNESP, Grp Modelagem & Simulacao Mol, BR-17033360 Bauru, SP - Brazil
Total Affiliations: 3
Document type: Journal article
Source: Journal of Molecular Modeling; v. 20, n. 8 AUG 2014.
Web of Science Citations: 10

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. (AU)

FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 13/19289-0 - Redox reactions of gases by the catalyst TiO2 with Cerium-doped atoms: a computational study
Grantee:Julio Ricardo Sambrano
Support type: Regular Research Grants
FAPESP's process: 12/22823-6 - Nanocrystalline metal sulphides obtained by synthesis at the interface of two solvents assisted by microwave
Grantee:Yuri Vinicius Bruschi de Santana
Support type: Scholarships in Brazil - Post-Doctorate
FAPESP's process: 12/07967-1 - Crystalline Structure and Electronic of CaS under the Terms of Quantum Chemistry
Grantee:Amanda Fernandes Gouveia
Support type: Scholarships in Brazil - Master
FAPESP's process: 12/14468-1 - Development and theoretical-experimental interpretation of BaZrO3@ZnS system
Grantee:Mateus Meneghetti Ferrer
Support type: Scholarships in Brazil - Doctorate