2024-03-29T05:51:34Zhttps://repositori.uji.es/oai/requestoai:repositori.uji.es:10234/1778682024-02-07T12:47:20Zcom_10234_7013com_10234_9col_10234_8638
00925njm 22002777a 4500
dc
Carvalho de Oliveira, Marisa
author
Ribeiro, Renan
author
Gracia, Lourdes
author
de Lazaro, Sergio Ricardo
author
Assis, Marcelo de
author
Oliva, Mónica
author
Rosa, Ieda
author
Do Carmo Gurgel, Maria Fernanda
author
Longo, Elson
author
Andres, Juan
author
2018
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.
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. 5519-5530
1466-8033
http://hdl.handle.net/10234/177868
https://doi.org/10.1039/C8CE00964C
electronic properties
photoluminescence
excited electronic
Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+