Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO<sub>3</sub>:Eu<sup>3+</sup>

Oliveira, Márcia Rozenfeld Gomes de; Ribeiro, Rosane Aparecida; Gracia, Lourdes; Lázaro, Sérgio Ricardo de; Assis, Marcelo; Oliva, Mónica; Rosa, Ieda L. V.; Gurgel, Maria Fernanda do Carmo; Longo, Elson; Andrés, Juán

doi:10.1039/c8ce00964c

Cited by 25 publications

(14 citation statements)

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“…This method was successfully employed, as reported in several studies conducted on the bulk, electronic, and structural properties of molybdate [88][89][90] , tungstate [91][92] , vanadate 93-94 and perovskite 95 based materials, in addition to Ag2CrO4 96 .…”

Section: Computational Detailsmentioning

confidence: 99%

“…Moreover, the order of stability of the surfaces was found to be (100)<(001)<(112)<(110)< (101). This order was maintained for the three systems at 12.5% with minimal differences between the Esurf values (see Table S3 in the In our previous work 10 , as well as in other theoretical and experimental studies [95][96][124][125] the same methodology was proposed to investigate the morphological modulations of different compounds. Therefore, based on this procedure, we can rationalize the morphological transformation imposed by the RE 3+ doping process.…”

Section: Figurementioning

confidence: 99%

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Understanding the White-Emitting CaMoO₄ Co-Doped Eu³⁺, Tb³⁺, and Tm³⁺ Phosphor through Experiment and Computation

et al. 2019

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In this article, the synthesis by means spray pyrolysis method, of the CaMoO4 and rare earth cation (RE 3+)-doped CaMoO4:xRE 3+ (RE 3+ = Eu 3+ , Tb 3+ , and Tm 3+ ; and x= 1%, 2%, and 4% mol) compounds is presented. The as-synthesized samples were characterized using x-ray diffraction (XRD), Rietveld refinement, field emission scanning electron microscopy (FE-SEM), Raman spectroscopy, and photoluminescence (PL) spectroscopy. To complement and rationalize the experimental results, first principle calculation, at density functional theory level, have been performed to analyze the band structure and density of states. In addition, a theoretical method based on the calculations of surface energies and Wulff construction was applied to obtain the morphology transformation of the CaMoO4 and CaMoO4:RE 3+ microstructures. The experimental morphologies can be observed in the FE-SEM images. The PL behavior of the co-doped samples exhibited well-defined bands in the visible region. The samples with 2% and 4% of RE 3+ released white emission according to the chromaticity coordinates (0.34, 0.34) and (0.34, 0.33), respectively. Present results provide not only a deep understanding of the structure-property relationships of CaMoO4-based phosphor, but also can be employed as a guideline for the design of the electronic structure of the materials and the fabrication of photo-functional materials with optimal properties, which allows for the modeling of new phosphors for applications in solid-state lighting.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Figurementioning

confidence: 99%

Understanding the White-Emitting CaMoO₄ Co-Doped Eu³⁺, Tb³⁺, and Tm³⁺ Phosphor through Experiment and Computation

et al. 2019

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“…Hence, the cleavage energy for relaxed surfaces (

E_{slab}^{relax}

) was obtained from Equations and . This methodology is very representative and has been successfully applied to investigate the surface properties of several materials 54,55,63‐66 . Thus, the obtained surfaces for LNO‐, ilmenite‐ and corundum‐type are Cr–O 3 –Pb–Ni–O 3 –Fe [18 layers], Fe–O 3 ‐Cr 2 –O 3 –Fe [6 layers], and Fe–O 3 –Cr–Fe–O 3 – Cr [4 layers] respectively.

E_{slab}^{unrelax} = \frac{()(, E_{slab}^{unrelax} - n E_{bulk})}{2 A}

E_{relax} = \frac{()(, E_{slab}^{unrelax} - E_{slab}^{relax})}{2 A}

E_{cleav}^{relax} = E_{cleav}^{unrelax} - E_{relax}

…”

Section: Resultsmentioning

confidence: 99%

A broad theoretical investigation of R‐3, R3c, and R‐3c polymorphs of FeCrO₃

Lacerda

Lázaro

2020

J Am Ceram Soc

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The FeCrO3 is a semiconductor founded in nature as a mineral. Such material exists in three different polymorphs whose properties have been few studied. Therefore, this work has performed a broad computational investigation based on a DFT approach aiming to present the nonreported properties; such as optoelectronic, photocatalytic, and phase stability under pressure. The results have indicated that the magnetic properties of the bulk for the three polymorphs present an antiferromagnetic overall ordering, being the residual magnetism experimentally reported caused by a morphology magnetization and not by a specific surface outcrop. Likewise, as electronic as photocatalytic properties predictions have suggested a bandgap in agreement to interest for applications in chemical processes; however, but the corundum phase has shown a significant photocatalytic activity due to charge carriers’ stability. In particular, the R3c phase of the FeCrO3 has presented a multiferroic behavior, since a magnetoelectric coupling is expected. From all the results exposed in this work, we propose that the FeCrO3 material can be suggested as a high‐level candidate for technological purposes.

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“…Therefore, the obtained morphological map is a fundamental tool to understand the morphological transformation associated with β-ZnMoO 4 , with the additional morphologies proposed in this study constituting alternative possibilities that can guide experimental studies toward enhanced technological properties. The next step will be to use the present results to establish correlation between the morphology, properties, and applications, such as those which our group have developed for Co 3 O 4 , 33 MnTiO 3 , 91 CaZrO 3 :Eu 3+ , 92 ZnO, 93 Ag 3 PO 4 , 94 α-Ag 2 WO 4 , 89,95 PbMoO 4 , 60 and ZnWO 4 . 96,97…”

Section: Journal Of Applied Physicsmentioning

confidence: 98%

First principle investigation of the exposed surfaces and morphology of β-ZnMoO4

Ribeiro

Oliveira

Sousa

et al. 2019

Journal of Applied Physics

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Crystal shape is a critical determinant of the physical and chemical properties of crystalline materials; hence, it is the challenge of controlling the crystal morphology in a wide range of scientific and technological applications. The morphology is related to the geometry of their exposed surfaces, which can be described by their surface energies. The surface properties of β-ZnMoO 4 have not yet been well explored, either experimentally or theoretically. Thus, the first-principle calculation at the density functional theory level was carried out for different low-index surfaces of β-ZnMoO 4 , specifically (001), (010), (110), (011), (101), and (111), and the surface energy values (E surf) were reported. The surface stability was found to be controlled by the undercoordinated [MoO n. .. yV x O ] and [ZnO n. .. yV x O ] (n = 4 and 5; y = 1 and 2) clusters, i.e., their local coordination of Mo and Zn cations at the exposed surfaces, respectively, with the (111) surface being the most stable. A complete map of investigated β-ZnMoO 4 morphologies was obtained using the Wulff construction and changing the values of the calculated energy surfaces. The final geometries from this map were compared with field emission-scanning electron microscopy images showing excellent agreement, prevising rectangular and hexagonal plates. Our findings will promote the use of facet engineering and might provide strategies to produce β-ZnMoO 4-based materials for achieving morphology-dependent technological applications.

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

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.

Cited by 25 publications

References 61 publications

Understanding the White-Emitting CaMoO₄ Co-Doped Eu³⁺, Tb³⁺, and Tm³⁺ Phosphor through Experiment and Computation

Understanding the White-Emitting CaMoO₄ Co-Doped Eu³⁺, Tb³⁺, and Tm³⁺ Phosphor through Experiment and Computation

A broad theoretical investigation of R‐3, R3c, and R‐3c polymorphs of FeCrO₃

First principle investigation of the exposed surfaces and morphology of β-ZnMoO4

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

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.

Cited by 25 publications

References 61 publications

Understanding the White-Emitting CaMoO4 Co-Doped Eu3+, Tb3+, and Tm3+ Phosphor through Experiment and Computation

Understanding the White-Emitting CaMoO4 Co-Doped Eu3+, Tb3+, and Tm3+ Phosphor through Experiment and Computation

A broad theoretical investigation of R‐3, R3c, and R‐3c polymorphs of FeCrO3

First principle investigation of the exposed surfaces and morphology of β-ZnMoO4

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

Understanding the White-Emitting CaMoO₄ Co-Doped Eu³⁺, Tb³⁺, and Tm³⁺ Phosphor through Experiment and Computation

Understanding the White-Emitting CaMoO₄ Co-Doped Eu³⁺, Tb³⁺, and Tm³⁺ Phosphor through Experiment and Computation

A broad theoretical investigation of R‐3, R3c, and R‐3c polymorphs of FeCrO₃