Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+
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Altres documents de l'autoria: Carvalho de Oliveira, Marisa; Ribeiro, Renan; Gracia, Lourdes; de Lazaro, Sergio Ricardo; Assis, Marcelo de; Oliva, Mónica; Rosa, Ieda; Do Carmo Gurgel, Maria Fernanda; Longo, Elson; Andres, Juan
Metadades
Mostra el registre complet de l'elementcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONMetadades
Títol
Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+Autoria
Data de publicació
2018Editor
Royal Society of ChemistryISSN
1466-8033Cita bibliogràfica
CARVALHO OLIVEIRA, Marisa, et al. Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO 3: Eu 3+. CrystEngComm, 2018, vol. 20, no 37, p. 5519-5530Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
https://pubs.rsc.org/en/content/articlehtml/2018/ce/c8ce00964cVersió
info:eu-repo/semantics/submittedVersionParaules clau / Matèries
Resum
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 ... [+]
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 (Egap) 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. [-]
Publicat a
CrystEngComm, 2018, vol. 20, no 37Drets d'accés
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