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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.)

Towards controlled synthesis and better understanding of blue shift of the CaS crystals

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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 type: Scholarships in Brazil - Doctorate
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
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