Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+

Author(s)

Oliveira, Marisa Carvalho ^{[1, 2]} ; Ribeiro, Renan A. Pontes ^[3] ; Gracia, Lourdes ^[4] ; de Lazaro, Sergio R. ^[3] ; de Assis, Marcelo ^[2] ; Oliva, Monica ^[1] ; Rosa, Ieda L. Viana ^[2] ; Gurget, Maria Fernanda do C. ^[5] ; Longo, Elson ^[2] ; Andres, Juan ^[1]

Affiliation

^[1] Univ Jaume 1, Dept Analyt & Phys Chem, E-12071 Castellon de La Plana - Spain

^[2] Univ Fed Sao Carlos, COMF UFSCar, POB 676, BR-13565905 Sao Carlos, SP - Brazil

^[3] Univ Estadual Ponta Grossa, Dept Chem, Av Gen Carlos Cavalcanti 4748, BR-84030900 Ponta Grossa, PR - Brazil

^[4] Univ Valencia, Dept Phys Chem, E-46100 Burjassot - Spain

^[5] Univ Fed Goias, Dept Chem, Av Dr Lamarrine Pinto Avelar, BR-75704020 Caraliro, Go - Brazil

• Document type: Journal article
• Source: CrystEngComm; v. 20, n. 37, p. 5519-5530, OCT 7 2018.
• Web of Science Citations: 2

Abstract

In this study, we present a combined experimental and theoretical study of the geometry, electronic structure, morphology, and photoluminescence properties of CaZrO3:Eu3+ materials. The polymeric precursor method was employed to synthesize CaZrO3:Eu3+ crystals, while density functional theory calculations were performed to determine the geometrical and electronic properties of CaZrO3:Eu3+ in its ground and excited electronic states (singlet and triplet). The results were combined with X-ray diffraction (XRD) measurements to elucidate the local structural changes induced by the introduction of Eu3+ in the crystal lattice. This process results in the formation of intermediate levels in the band-gap (E-gap) region, narrowing its width. The PL emissions were rationalized by characterizing the electronic structure of the excited singlet and triplet electronic states, which provided deep insight into the main structural and electronic fingerprints associated with {[}CaO8], {[}EuO8], and {[}ZrO6] clusters. In addition, the Wulff construction, obtained from the first-principles calculations, was used to clarify the experimental morphologies. These results extend our fundamental understanding of the atomic processes that underpin the Eu doping of CaZrO3. (AU)

• 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