A theoretical spectroscopy study of the photoluminescence properties of narrow band Eu<sup>2+</sup>-doped phosphors containing multiple candidate doping centers. Prediction of an unprecedented narrow band red phosphor

Shafei, Rami; Strobel, Philipp Jean; Schmidt, Peter J.; Maganas, Dimitrios; Schnick, Wolfgang; Neese, Frank

doi:10.1039/d3cp06039j

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d3cp06039j

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A theoretical spectroscopy study of the photoluminescence properties of narrow band Eu²⁺-doped phosphors containing multiple candidate doping centers. Prediction of an unprecedented narrow band red phosphor

Rami Shafei,

Philipp Jean Strobel,

Peter J. Schmidt

et al.

Abstract: We have previously presented a computational protocol that is based on embedded cluster model and operates in the framework of TD-DFT in conjunction with excited state dynamics (ESD) approach. The...

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Cited by 3 publications

References 114 publications

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Multicationic Tetrahedra Networks: Alkaline‐Earth‐Centered Polyhedra and Non‐Condensed AlN₆‐Octahedra in the Imidonitridophosphates AE₂AlP₈N₁₅(NH) (AE=Ca, Sr, Ba)

Pointner,

Pritzl,

Albrecht

et al. 2024

Chemistry A European J

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A series of isostructural imidonitridophosphates AE2AlP8N15(NH) (AE = Ca, Sr, Ba) was synthesized at high‐pressure/high‐temperature conditions (1400 °C and 5–9 GPa) from alkaline‐earth metal nitrides or azides Ca3N2/Sr(N3)2/Ba(N3)2 and the binary nitrides AlN and P3N5. NH4F served as a hydrogen source and mineralizing agent. The crystal structures were determined by single‐crystal X‐ray diffraction and feature a three‐dimensional network of vertex‐sharing PN4‐tetrahedra forming diverse‐sized rings that are occupied by aluminum and alkaline earth ions. These structures represent another example of nitridophosphate‐based networks that simultaneously incorporate AlN6‐octahedra and alkaline‐earth‐centered polyhedra, with aluminum not participating in the tetrahedra network. They differ from previously reported ones by incorporating non‐condensed octahedra instead of strongly condensed octahedra units and contribute to the diversity of multicationic nitridophosphate network structures. The results are supported by atomic resolution EDX mapping, solid‐state NMR and FTIR measurements. Eu2+‐doped samples show strong luminescence with narrow emissions in the range of green to blue under UV excitation, marking another instance of Eu2+‐luminescence within imidonitridophosphates.

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Multicationic Tetrahedra Networks: Alkaline‐Earth‐Centered Polyhedra and Non‐Condensed AlN₆‐Octahedra in the Imidonitridophosphates AE₂AlP₈N₁₅(NH) (AE=Ca, Sr, Ba)

Pointner,

Pritzl,

Albrecht

et al. 2024

Chemistry A European J

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Crystallographic Engineering to Develop Ultra‐Narrow‐Band Cyan‐Emitting UCr₄C₄‐Type Phosphor for Healthy LED Lighting and Display

Wan,

Dang,

Liu

et al. 2024

Laser & Photonics Reviews

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Narrow‐band cyan‐emitting materials for white light‐emitting diode (wLED) application have shown great potential in increasing the maximum accessible display gamut and improving the color rendering of full‐spectrum healthy lighting. However, the discovery of novel narrow‐band cyan emitters with excellent luminescence performances remains challenging. Here, an ultra‐narrow‐band cyan‐emitting Na5K3(Li3SiO4)8:Eu2+ (N5K3:Eu2+) phosphor (λem = 483 nm) with full width at half maximum (FWHM) of only 18 nm is developed from some typical UCr4C4 frameworks phosphors by slightly modifying crystal structure and symmetry. Through controllable regulation of the ratio of Na and K from Na4K4(Li3SiO4)8:Eu2+ (N4K4:Eu2+) and Na6K2(Li3SiO4)8:Eu2+ (N6K2:Eu2+) to N5K3:Eu2+, the lattice sites forming shoulder peaks are further squeezed to generate the narrowest cyan emission. Moreover, the N5K3:Eu2+ exhibits low photoluminescence thermal quenching (90%@150 °C) and high internal quantum efficiency (IQE) of 50%. The color rendering index of wLED for full‐spectrum health lighting is enhanced from 92 to 94. Using this short‐wavelength cyan emission instead of a part of the emission from a blue chip can effectively prevent “blue hazard”. This work provides basic principles for the design of ultra‐narrow‐band phosphors, thus achieving their applications in the fields of healthy lighting and eye‐friendly display.

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Europium Lithosilicates Li₂EuSi₂N₄ and Li₂EuSiO₄─Crystal Structures and Luminescence

Rießbeck,

Seibald,

Stoll

et al. 2024

Chem. Mater.

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With Li 2 EuSi 2 N 4 , the end member of the solidsolution series set up by substituting the divalent cation in the wellknown host materials Li 2 CaSi 2 N 4 and Li 2 SrSi 2 N 4 with Eu(II) could be synthesized and described by means of single-crystal X-ray diffraction and single-grain luminescence spectroscopy. The new compound crystallizes isotypically to Li 2 CaSi 2 N 4 and Li 2 SrSi 2 N 4 in cubic space group Pa3̅ (no. 205) with a lattice parameter of a = 10.7049(2) Å and a cell volume of V = 1226.73(7) Å 3 . Irradiated with blue light, Li 2 EuSi 2 N 4 exhibits a narrow-band red emission (λ max = 628 nm, 1.97 eV, 15924 cm −1 ; fwhm = 83 nm, 0.27 eV, 2143 cm −1 ). Also for Li 2 EuSiO 4 , the end member of the solidsolution series of Li 2 SrSiO 4 with Sr(II) substituted by Eu(II), luminescence emission could be measured on a single crystal (λ max = 595 nm, 2.05 eV, 16798 cm −1 ; fwhm = 116 nm, 0.40 eV, 3211 cm −1 ). In this paper, both compounds are being compared with other known members of their solid-solution series regarding structure and luminescence properties.

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A theoretical spectroscopy study of the photoluminescence properties of narrow band Eu²⁺-doped phosphors containing multiple candidate doping centers. Prediction of an unprecedented narrow band red phosphor

Abstract: We have previously presented a computational protocol that is based on embedded cluster model and operates in the framework of TD-DFT in conjunction with excited state dynamics (ESD) approach. The...

Cited by 3 publications

References 114 publications

Multicationic Tetrahedra Networks: Alkaline‐Earth‐Centered Polyhedra and Non‐Condensed AlN₆‐Octahedra in the Imidonitridophosphates AE₂AlP₈N₁₅(NH) (AE=Ca, Sr, Ba)

Multicationic Tetrahedra Networks: Alkaline‐Earth‐Centered Polyhedra and Non‐Condensed AlN₆‐Octahedra in the Imidonitridophosphates AE₂AlP₈N₁₅(NH) (AE=Ca, Sr, Ba)

Crystallographic Engineering to Develop Ultra‐Narrow‐Band Cyan‐Emitting UCr₄C₄‐Type Phosphor for Healthy LED Lighting and Display

Europium Lithosilicates Li₂EuSi₂N₄ and Li₂EuSiO₄─Crystal Structures and Luminescence

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A theoretical spectroscopy study of the photoluminescence properties of narrow band Eu2+-doped phosphors containing multiple candidate doping centers. Prediction of an unprecedented narrow band red phosphor

Abstract: We have previously presented a computational protocol that is based on embedded cluster model and operates in the framework of TD-DFT in conjunction with excited state dynamics (ESD) approach. The...

Cited by 3 publications

References 114 publications

Multicationic Tetrahedra Networks: Alkaline‐Earth‐Centered Polyhedra and Non‐Condensed AlN6‐Octahedra in the Imidonitridophosphates AE2AlP8N15(NH) (AE=Ca, Sr, Ba)

Multicationic Tetrahedra Networks: Alkaline‐Earth‐Centered Polyhedra and Non‐Condensed AlN6‐Octahedra in the Imidonitridophosphates AE2AlP8N15(NH) (AE=Ca, Sr, Ba)

Crystallographic Engineering to Develop Ultra‐Narrow‐Band Cyan‐Emitting UCr4C4‐Type Phosphor for Healthy LED Lighting and Display

Europium Lithosilicates Li2EuSi2N4 and Li2EuSiO4─Crystal Structures and Luminescence

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A theoretical spectroscopy study of the photoluminescence properties of narrow band Eu²⁺-doped phosphors containing multiple candidate doping centers. Prediction of an unprecedented narrow band red phosphor

Multicationic Tetrahedra Networks: Alkaline‐Earth‐Centered Polyhedra and Non‐Condensed AlN₆‐Octahedra in the Imidonitridophosphates AE₂AlP₈N₁₅(NH) (AE=Ca, Sr, Ba)

Multicationic Tetrahedra Networks: Alkaline‐Earth‐Centered Polyhedra and Non‐Condensed AlN₆‐Octahedra in the Imidonitridophosphates AE₂AlP₈N₁₅(NH) (AE=Ca, Sr, Ba)

Crystallographic Engineering to Develop Ultra‐Narrow‐Band Cyan‐Emitting UCr₄C₄‐Type Phosphor for Healthy LED Lighting and Display

Europium Lithosilicates Li₂EuSi₂N₄ and Li₂EuSiO₄─Crystal Structures and Luminescence