Photoluminescence of CsMBr3:Eu2+ (M=Mg, Ca, Sr)—A novel strategy for the development of low-energy emitting phosphors

Suta, Markus; Larsen, Patrick; Lavoie-Cardinal, Flavie; Wickleder, Claudia

doi:10.1016/j.jlumin.2013.12.040

Cited by 43 publications

(85 citation statements)

References 34 publications

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“…The fitted parameters are shown in Table 2. We obtained a value for 10 Dq of 11,542 cm −1 , in good agreement with the experimentally proposed value of 12,700 cm −1 [17]. The value of U 0 also coincides nicely with the energy barycenters of the octet manifolds of the excited [Xe]4f 6 5d 1 configuration with a reported average value of 39,780 cm −1 [33,34].…”

Section: Resultssupporting

confidence: 89%

“…We tested our method by trying to reproduce the excitation spectrum of Eu 2+ doped into CsCaBr 3 [17], in which the Eu 2+ ions occupy sites with perfect octahedral symmetry. In order to simplify our work, we started by calculating the Slater-Condon parameters and spin-orbit coupling constants from a fit of the lower energy states of the Eu 2+ free ion [32] (see Table 1).…”

Section: Resultsmentioning

confidence: 99%

“…The black line corresponds to the experimental results according to [17]. The blue lines represent the multiplet energy levels of the [Xe]4f 6 5d 1 manifold.…”

Section: Resultsmentioning

confidence: 99%

“…However, it is by far not understood in detail and thus, also requires attention. For instance, the impact of covalent character of the Eu ligand bond upon the energetic position of the 5d levels is a well-known fact that can be used to influence the appearance of an efficient broad banded [Xe]4f 6 [17] have studied the photoluminescence properties of CsMBr 3 :Eu 2+ (M = Mg, Ca, Sr), where Eu 2+ occupies the M 2+ sites coordinated by 6 Br − ions with an approximate O h symmetry. They have found that the emission colour evolves from green for M = Mg to blue for M = Ca and to violet for M = Sr due to the decreasing Eu-Br distances during this series.…”

Section: Slater-condon Parametersmentioning

confidence: 99%

See 3 more Smart Citations

A ligand field theory-based methodology for the characterization of the Eu 2+ [Xe]4f 6 5d 1 excited states in solid state compounds

García‐Fuente

Cimpoesu²,

Ramanantoanina

et al. 2015

Chemical Physics Letters

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Section: Resultssupporting

confidence: 89%

Section: Resultsmentioning

confidence: 99%

“…The black line corresponds to the experimental results according to [17]. The blue lines represent the multiplet energy levels of the [Xe]4f 6 5d 1 manifold.…”

Section: Resultsmentioning

confidence: 99%

Section: Slater-condon Parametersmentioning

confidence: 99%

See 2 more Smart Citations

A ligand field theory-based methodology for the characterization of the Eu 2+ [Xe]4f 6 5d 1 excited states in solid state compounds

García‐Fuente

Cimpoesu²,

Ramanantoanina

et al. 2015

Chemical Physics Letters

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“…22 Note that unless there is a global scaling, because of the arbitrary units in experimental data, no fit is implied in the representation of computed results.…”

Section: ■ Methodologymentioning

confidence: 99%

Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory: A First-Principles Account of the 4f⁷–4f⁶5d¹ Luminescence of CsMgBr₃:Eu²⁺

Ramanantoanina

Cimpoesu²,

Göttel

et al. 2015

Inorg. Chem.

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The most efficient way to provide domestic lighting nowadays is by light-emitting diodes (LEDs) technology combined with phosphors shifting the blue and UV emission toward a desirable sunlight spectrum. A route in the quest for warm-white light goes toward the discovery and tuning of the lanthanide-based phosphors, a difficult task, in experimental and technical respects. A proper theoretical approach, which is also complicated at the conceptual level and in computing efforts, is however a profitable complement, offering valuable structure-property rationale as a guideline in the search of the best materials. The Eu(2+)-based systems are the prototypes for ideal phosphors, exhibiting a wide range of visible light emission. Using the ligand field concepts in conjunction with density functional theory (DFT), conducted in nonroutine manner, we develop a nonempirical procedure to investigate the 4f(7)-4f(6)5d(1) luminescence of Eu(2+) in the environment of arbitrary ligands, applied here on the CsMgBr3:Eu(2+)-doped material. Providing a salient methodology for the extraction of the relevant ligand field and related parameters from DFT calculations and encompassing the bottleneck of handling large matrices in a model Hamiltonian based on the whole set of 33,462 states, we obtained an excellent match with the experimental spectrum, from first-principles, without any fit or adjustment. This proves that the ligand field density functional theory methodology can be used in the assessment of new materials and rational property design.

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Universität Siegen

2017

Geschichte Der Anorganischen Chemie

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Photoluminescence of CsMBr3:Eu2+ (M=Mg, Ca, Sr)—A novel strategy for the development of low-energy emitting phosphors

Cited by 43 publications

References 34 publications

A ligand field theory-based methodology for the characterization of the Eu 2+ [Xe]4f 6 5d 1 excited states in solid state compounds

A ligand field theory-based methodology for the characterization of the Eu 2+ [Xe]4f 6 5d 1 excited states in solid state compounds

Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory: A First-Principles Account of the 4f⁷–4f⁶5d¹ Luminescence of CsMgBr₃:Eu²⁺

Universität Siegen

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Photoluminescence of CsMBr3:Eu2+ (M=Mg, Ca, Sr)—A novel strategy for the development of low-energy emitting phosphors

Cited by 43 publications

References 34 publications

A ligand field theory-based methodology for the characterization of the Eu 2+ [Xe]4f 6 5d 1 excited states in solid state compounds

A ligand field theory-based methodology for the characterization of the Eu 2+ [Xe]4f 6 5d 1 excited states in solid state compounds

Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory: A First-Principles Account of the 4f7–4f65d1 Luminescence of CsMgBr3:Eu2+

Universität Siegen

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Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory: A First-Principles Account of the 4f⁷–4f⁶5d¹ Luminescence of CsMgBr₃:Eu²⁺