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

Autor(es)

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]

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF MATERIALS CHEMISTRY C; v. 2, n. 15, p. 2743-2750, 2014.
• Citações Web of Science: 12

Resumo

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)

• Processo FAPESP: 12/22823-6 - Sulfetos metálicos nanocristalinos obtidos por síntese na interface de dois solventes assistida por microondas
• Beneficiário: Yuri Vinicius Bruschi de Santana
• Linha de fomento: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 12/07967-1 - Estrutura cristalina e eletrônica do CAS sob o ponto de vista da química quântica
• Beneficiário: Amanda Fernandes Gouveia
• Linha de fomento: Bolsas no Brasil - Mestrado
• Processo FAPESP: 10/19484-0 - Sulfeto de cálcio: propriedades morfológicas e ópticas
• Beneficiário: Cristiane Wienke Raubach Ratmann
• Linha de fomento: Bolsas no Brasil - Doutorado
• Processo FAPESP: 12/14468-1 - Desenvolvimento e interpretação teórica e experimental do sistema BaZrO3@ZnS
• Beneficiário: Mateus Meneghetti Ferrer
• Linha de fomento: Bolsas no Brasil - Doutorado