Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations

Tranquilin, R. L.; Oliveira, Márcia Rozenfeld Gomes de; Santiago, A.A.G.; Lovisa, L.X.; Ribeiro, Rosane Aparecida; Longo, E.; Lázaro, Sérgio Ricardo de; Almeida, Cristina; Paskocimas, C. A.; Motta, F. V.; Bomio, M. R. D.

doi:10.1016/j.jpcs.2020.109790

Cited by 11 publications

(2 citation statements)

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“…For α-Fe 2 O 3 , the stability order of investigated surfaces was (012) > (110) > (001) > (101) > (100) > (104) > (116), which is in agreement with the broken bonds reported in Table , implying that the higher number of broken bonds along the exposed surface induces higher E surf values. Similar findings and discussion on Ag 2 O, MnTiO 3 , CaMoO 4 /Tb, and FeCrO 3 are reported in previous studies. Then, a strong connection between the energy surface and degree of defects was found, shedding light on the rationalization and surface selection for particular phenomena, such as photocatalysis, magnetism, antimicrobial activity, and charge separation in heterostructures, among others.…”

Section: Resultssupporting

confidence: 92%

Unconventional Disorder by Femtosecond Laser Irradiation in Fe₂O₃

et al. 2021

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This paper demonstrates that femtosecond laser-irradiated Fe 2 O 3 materials containing a mixture of α-Fe 2 O 3 and ε-Fe 2 O 3 phases showed significant improvement in their photoelectrochemical performance and magnetic and optical properties. The absence of Raman-active vibrational modes in the irradiated samples and the changes in charge carrier emission observed in the photocurrent density results indicate an increase in the density of defects and distortions in the crystalline lattice when compared to the nonirradiated ones. The magnetization measurements at room temperature for the nonirradiated samples revealed a weak ferromagnetic behavior, whereas the irradiated samples exhibited a strong one. The optical properties showed a reduction in the band gap energy and a higher conductivity for the irradiated materials, causing a higher current density. Due to the high performance observed, it can be applied in dye-sensitized solar cells and water splitting processes. Quantum mechanical calculations based on density functional theory are in accordance with the experimental results, contributing to the elucidation of the changes caused by femtosecond laser irradiation at the molecular level, evaluating structural, energetic, and vibrational frequency parameters. The surface simulations enable the construction of a diagram that elucidates the changes in nanoparticle morphologies.

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Section: Resultssupporting

confidence: 92%

Unconventional Disorder by Femtosecond Laser Irradiation in Fe₂O₃

et al. 2021

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“…Recently, many investigations have focused on the synthesis and characterization of molybdate [ 1 , 2 , 3 , 4 , 5 ] and tungstate [ 6 , 7 , 8 , 9 , 10 ] materials with a tetragonal scheelite structure [ 11 , 12 , 13 ] doped with trivalent lanthanide ions, Ln 3+ . Many different synthesis methods including sol-gel [ 5 , 14 , 15 ], sonochemical methods [ 16 , 17 ], hydrothermal methods [ 18 , 19 ], microwave assisted hydrothermal routes [ 20 , 21 ] as well as high temperature solid state methods [ 22 , 23 , 24 ], have been used to improve the structural and physicochemical properties of the synthesized molybdate/tungstate materials [ 25 ].…”

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confidence: 99%

New Multicolor Tungstate-Molybdate Microphosphors as an Alternative to LED Components

et al. 2021

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Due to the ongoing need to create phosphors with the appropriate emission color for the production of light emitting diodes, we decided to synthesize a series of multicolour microphosphors with tunable visible emissions, depending on the composition of dopant ions. In this work, we investigated the structure, morphology, and luminescent properties of new molybdate–tungstate phosphors co-doped with Tb3+ and Eu3+ ions. The conventional high temperature solid state method was used to prepare a series of CaMoyW1−yO4:Eu3+x/Tb3+1−x materials. In order to obtain phosphors with the most promising luminescent properties, the experiment was planned by taking into account the different composition of the matrix and the concentration of the particular dopant ions (Eu3+x/Tb3+1−x, x = 0.001, 0.003, 0.005, 0.007, 0.009). As a result, luminescent materials were obtained with a pure tetragonal crystal structure, the space group of I41/a, confirmed by X-ray diffraction (XRD). The size and shape of the particles obtained from the materials were analyzed based on scanning electron microscopy images. Luminescence spectroscopy (excitation and emission spectra, decay lifetimes) was utilized to characterize the luminescence properties of the as-prepared phosphors. The color change of the emission from green-yellow to orange-red was confirmed using the 1931 Comission Internationale de l’Eclairage (CIE) chromaticity coordinates and color correlated temperature (CCT).

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Hybrid exchange–correlation functionals for van der Waals TiSe2 material: Parametrization versus a posteriori D3 dispersion corrections

Lázaro

Rosa²,

Ribeiro³

et al. 2022

Computational Materials Science

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Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations

Cited by 11 publications

References 86 publications

Unconventional Disorder by Femtosecond Laser Irradiation in Fe₂O₃

Unconventional Disorder by Femtosecond Laser Irradiation in Fe₂O₃

New Multicolor Tungstate-Molybdate Microphosphors as an Alternative to LED Components

Hybrid exchange–correlation functionals for van der Waals TiSe2 material: Parametrization versus a posteriori D3 dispersion corrections

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Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations

Cited by 11 publications

References 86 publications

Unconventional Disorder by Femtosecond Laser Irradiation in Fe2O3

Unconventional Disorder by Femtosecond Laser Irradiation in Fe2O3

New Multicolor Tungstate-Molybdate Microphosphors as an Alternative to LED Components

Hybrid exchange–correlation functionals for van der Waals TiSe2 material: Parametrization versus a posteriori D3 dispersion corrections

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Unconventional Disorder by Femtosecond Laser Irradiation in Fe₂O₃

Unconventional Disorder by Femtosecond Laser Irradiation in Fe₂O₃