| Texto completo | |
| Autor(es): |
Saraiva, Leonardo F.
;
Bispo Jr, Airton G.
;
Lima, Sergio A. M.
;
Pires, Ana M.
Número total de Autores: 4
|
| Tipo de documento: | Artigo Científico |
| Fonte: | JOURNAL OF MATERIALS CHEMISTRY C; v. 11, n. 41, p. 11-pg., 2023-09-18. |
| Resumo | |
Tailoring the opto-structural properties of lanthanide (Ln(III))-doped phosphors dispersed in polymeric matrices through classical spectroscopic characterization is challenging due to their composite nature. To overcome this issue, a combination of experimental and theoretical methods can bring additional opportunities to understand the interactions at the phosphor-polymer interface at the molecular level. In this scenario, the SrY2O4:Ce-III/IV,Eu-III/PMMA (poly(methyl)methacrylate - PMMA) red-emitting film is deeply investigated by combining experimental spectroscopic measurements with an adapted low-cost computational approach. This theoretical methodology is based on (i) structural optimization using a quantum chemical tight-binding model, (ii) obtention of the force constants applying the Hellmann-Feynman theorem, and (iii) calculation of the Ln(III) photophysical properties using the simple overlap and bond overlap model using the force constants while fitting the effective polarizability. As a result, the theoretical analysis elucidated the phosphor/polymer surface interactions, illustrating the polymer groups (methyl and ester) in the Eu-III surroundings, and the structural deformities in the composite moieties. These distortions led to changes in the photophysical parameters by varying the phosphor/PMMA proportion. Therefore, this protocol contributes to a better understanding of the opto-structural features of Ln(III)-based films, bridging the gap between the experimental results and the strategies to enhance their performance. (AU) | |
| Processo FAPESP: | 22/08409-4 - SrY2O4:Ce(III),Ln(III) (Ln = Eu, Tb): Luminóforo via método Pechini modificado para a produção de mini e micro-LEDs recobertos aplicáveis em displays auto-emissivos |
| Beneficiário: | Leonardo Figueiredo Saraiva |
| Modalidade de apoio: | Bolsas no Brasil - Mestrado |