Journal
CRYSTENGCOMM
Volume 20, Issue 37, Pages 5519-5530Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8ce00964c
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Funding
- Universitat Jaume I [UJI-B2016-25]
- Generalitat Valenciana [Prometeo/2016/079, ACOMP/2014/270, ACOMP/2015/1202]
- Ministerio de Economia y Competitividad [CTQ2015-65207-P]
- Programa de Cooperacion Cientifica con Iberoamerica (Brasil) of Ministerio de Educacion [PHBP14-00020]
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) [2013/07296-2]
- Ministerio de Economia y Competitividad, Salvador Madariaga program [PRX15/00261]
- Generalitat Valencia [2015/033]
- UEPG
- CAPES
- Fundacao Araucaria
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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.
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