| Full text | |
| Author(s): |
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
|
| Affiliation: | [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 |
| 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. (AU) | |
| FAPESP's process: | 12/14468-1 - Development and theoretical-experimental interpretation of BaZrO3@ZnS system |
| Grantee: | Mateus Meneghetti Ferrer |
| Support Opportunities: | Scholarships in Brazil - Doctorate |
| 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 Opportunities: | 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 Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 12/07967-1 - Crystalline Structure and Electronic of CaS under the Terms of Quantum Chemistry |
| Grantee: | Amanda Fernandes Gouveia |
| Support Opportunities: | Scholarships in Brazil - Master |
| FAPESP's process: | 13/07296-2 - CDMF - Center for the Development of Functional Materials |
| Grantee: | Elson Longo da Silva |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |