| Full text | |
| Author(s): |
Raubach, Cristiane W.
[1]
;
Gouveia, Amanda F.
[1]
;
de Santana, Yuri V. B.
[1, 2]
;
Varela, Jose A.
[2]
;
Ferrer, Mateus M.
[1]
;
Li, Maximo S.
[3]
;
Longo, Elson
[2]
Total Authors: 7
|
| Affiliation: | [1] Univ Fed Sao Carlos, CDMF INCTMN UFSCar, BR-13565905 Sao Carlos, SP - Brazil
[2] Univ Estadual Paulista, CDMF INCTMN UNESP, BR-14801907 Araraquara, SP - Brazil
[3] IFSC Univ Sao Paulo, BR-13560970 Sao Carlos, SP - Brazil
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | JOURNAL OF MATERIALS CHEMISTRY C; v. 2, n. 15, p. 2743-2750, 2014. |
| Web of Science Citations: | 12 |
| Abstract | |
For the first time, the calcium sulfide (CaS) photoluminescent (PL) emission blue shift synthesized by the microwave-assisted solvothermal (MAS) method was examined to understand its key role in the PL activity. PL emission in the visible region showed a blue shift with synthesis time variations. In addition, we also investigated the electronic structure using first-principles calculations based on density functional theory (DFT) which was applied to periodic models at the B3LYP level. Two models were selected to simulate the effects of structural deformation on the electronic structure: (1) the ordered model (o-CaS) and (2) the disordered model (d-CaS). This PL emission shift is linked to distortions and defects which generate modifications in the electronic states and facilitate the possibility of numerous decay transactions to the valence band (VB). (AU) | |
| FAPESP's process: | 10/19484-0 - Calcium sulfide: morphological and optical properties |
| Grantee: | Cristiane Wienke Raubach Ratmann |
| Support Opportunities: | Scholarships in Brazil - Doctorate |
| 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: | 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: | 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 |