Li14(PON3)2O – A Non‐Condensed Oxonitridophosphate Oxide

Baumann, Dominik; Schnick, Wolfgang

doi:10.1002/ejic.201403125

Cited by 15 publications

(50 citation statements)

References 33 publications

(30 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Therefore, modifying the current Pc-WLED phosphors or developing newly efficient phosphors for application in WLEDs by this strategy is necessary. [142][143][144][145][146][147][148] Thus, more highly efficient phosphors might be developed for WLED applications. 15 (right) can be predicted to realize spectral tuning based on a similar principle to that in (1)-(4) types.…”

Section: Cationic-anionic Substitutionmentioning

confidence: 99%

Recent progress in luminescence tuning of Ce³⁺and Eu²⁺-activated phosphors for pc-WLEDs

et al. 2015

View full text Add to dashboard Cite

Nowadays, phosphor converted white light-emitting diodes (pc-WLEDs) have been widely used in solid-state lighting and display areas due to their superior lifetime, efficiency, and reliability as well as significant reduction in power consumption. Phosphors are indispensable components of pc-WLED devices, and their luminescence properties determine the quality of WLED lighting and displays. In order to further achieve high luminous efficacy, chromatic stability, and color-rending properties in pc-WLEDs, much effort has been focused on improving current pc-WLED phosphors and developing novel pc-WLED phosphors recently. This review article concerns commonly used rare earth ion (Eu(2+) and Ce(3+)) activated inorganic phosphors, highlighting the important effect of spectral tuning via local structural variations on improving the luminescence performance of phosphors. The main spectral tuning strategies are discussed in detail and summarized, including (1) doping level control; (2) cationic substitution; (3) anionic substitution; (4) cationic-anionic substitution; (5) the crystal-site engineering approach; (6) mixing of nanophases.

show abstract

Section: Cationic-anionic Substitutionmentioning

confidence: 99%

Recent progress in luminescence tuning of Ce³⁺and Eu²⁺-activated phosphors for pc-WLEDs

et al. 2015

View full text Add to dashboard Cite

show abstract

“…Counter-intuitively, up to now, only two examples of crystal structures with ortho anions are known: Li 7 PN 4 [37] and Li 14 (PON 3 ) 2 O. [38] The latter belongs to the same Strunz class as pyromorphite (group 8B: phosphates, arsenates, vanadates with further anions and without water), together with a large number of minerals, some prominent members being the members of the apatite, the arrojadite or the dickinsonite families.…”

Section: Discussionmentioning

confidence: 99%

Determination of the ³¹P and ²⁰⁷Pb Chemical Shift Tensors in Pyromorphite, Pb₅(PO₄)₃Cl, by Single‐Crystal NMR Measurements and DFT Calculations

Zeman

Moudrakovski

Hoch

et al. 2017

Zeitschrift anorg allge chemie

View full text Add to dashboard Cite

Abstract. The chemical shift (CS) tensors for 31 P and 207 Pb in the natural mineral pyromorphite, Pb 5 (PO 4 ) 3 Cl, were determined from orientation-dependent NMR spectra of a single crystal, and MAS-NMR spectroscopic experiments. For the two crystallographically independent lead atoms in the hexagonal crystal lattice with space group P6 3 /m, the NMR parameters derived from the tensor eigenvalues are δ iso = -2172 ppm, η cs = 0.08 for the 207 Pb at Wyckoff position 6h, and δ iso = -2810 ppm, η cs = 0.49 for position 4f. For the 31 P, which are also located at positions 6h, δ iso = -1.74 ppm and η cs = 0.21 was found. A multi-parameter fit was utilized to extract the tensors from spectra

show abstract

“…However, the whole uncertainty analysis depends significantly on the E WAV values (Equation 7). In order to obtain a more detailed understanding of the influence of E WAV on the calculated uncer- 89 The structural formula is Li 14 P 2 O 3 N 6 and the corresponding unit cell possess the space group P3 (#147). 89 The anionic lattice is composed of isolated PON The second structure was experimentally observed and theoretically validated in 2013 by Senevirathne et al, 16 which we labeled with 1D-LIPON.…”

Section: Computational Detailsmentioning

confidence: 99%

Uncertainty of exchange‐correlation functionals in density functional theory calculations for lithium‐based solid electrolytes on the case study of lithium phosphorus oxynitride

Henkel

Mollenhauer

2021

J Comput Chem

View full text Add to dashboard Cite

Amorphous lithium phosphorus oxynitride (LIPON) has emerged as a promising solid electrolyte for all-solid-state thin-film lithium batteries. In this context, the use of theoretical modeling to characterize, understand, or screen material properties is becoming increasingly important to complement experimental analysis or elucidate features at atomistic level that are difficult to obtain through experimental studies. Density functional theory (DFT) is the method of choice for quantum mechanical material modeling at the atomistic scale. The current state of the art represents DFT values, such as the formation or migration energies relevant for bulk phase of materials, as absolute numbers. Estimating the accuracy or fluctuation range of the different density functionals is challenging. In order to investigate the thermodynamic and kinetic properties of LIPON by DFT, an approach to describe the fluctuation range caused by the choice of the exchange-correlation (XC) functional is developed. Three different model systems were chosen to characterize various structural features of amorphous LIPON, which are distinguished by the cross-linking of the PO u N 4-u -structural units. The uncertainty Ũ is introduced as a parameter describing the fluctuation range of energy values. The uncertainty approach does not determine the accuracy of DFT results, but rather a fluctuation range in the DFT results without the need for a reference value from a higher level of theory or experiment. The uncertainty was determined for both the thermodynamic Li-vacancy formation energies and the kinetic Li-vacancy migration energies in LIPON. We assume that the uncertainty approach can be applied to different material systems with different density functionals.

show abstract

Li₁₄(PON₃)₂O – A Non‐Condensed Oxonitridophosphate Oxide

Cited by 15 publications

References 33 publications

Recent progress in luminescence tuning of Ce³⁺and Eu²⁺-activated phosphors for pc-WLEDs

Recent progress in luminescence tuning of Ce³⁺and Eu²⁺-activated phosphors for pc-WLEDs

Determination of the ³¹P and ²⁰⁷Pb Chemical Shift Tensors in Pyromorphite, Pb₅(PO₄)₃Cl, by Single‐Crystal NMR Measurements and DFT Calculations

Uncertainty of exchange‐correlation functionals in density functional theory calculations for lithium‐based solid electrolytes on the case study of lithium phosphorus oxynitride

Contact Info

Product

Resources

About

Li14(PON3)2O – A Non‐Condensed Oxonitridophosphate Oxide

Cited by 15 publications

References 33 publications

Recent progress in luminescence tuning of Ce3+and Eu2+-activated phosphors for pc-WLEDs

Recent progress in luminescence tuning of Ce3+and Eu2+-activated phosphors for pc-WLEDs

Determination of the 31P and 207Pb Chemical Shift Tensors in Pyromorphite, Pb5(PO4)3Cl, by Single‐Crystal NMR Measurements and DFT Calculations

Uncertainty of exchange‐correlation functionals in density functional theory calculations for lithium‐based solid electrolytes on the case study of lithium phosphorus oxynitride

Contact Info

Product

Resources

About

Li₁₄(PON₃)₂O – A Non‐Condensed Oxonitridophosphate Oxide

Recent progress in luminescence tuning of Ce³⁺and Eu²⁺-activated phosphors for pc-WLEDs

Recent progress in luminescence tuning of Ce³⁺and Eu²⁺-activated phosphors for pc-WLEDs

Determination of the ³¹P and ²⁰⁷Pb Chemical Shift Tensors in Pyromorphite, Pb₅(PO₄)₃Cl, by Single‐Crystal NMR Measurements and DFT Calculations