Luminescence

Zottnick, Sven H.; Sorg, Jens R.; Müller‐Buschbaum, Klaus; Fouassier, C.

doi:10.1002/9781119951438.eibc0114.pub2

Cited by 2 publications

(1 citation statement)

References 131 publications

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“…Other arguments can be brought to support the fact that the presence of Ti 4+ ions is responsible for the blue band. For instance, transition metal oxides containing nd 0 ions such as titanates (or vanadates) are known to present such CT luminescence, associated with an intense absorption band in the UV region, a high Stokes shift (≈1.5–2.5 eV), and a very broad (≈0.5–0.6 eV) emission band . These particular features have been reported experimentally for m -ZrO 2 . , …”

Section: Discussionmentioning

confidence: 60%

Theoretical Calculations Meet Experiment to Explain the Luminescence Properties and the Presence of Defects in m-ZrO₂

et al. 2021

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The present article is a thorough quantum mechanics investigation based on DFT method targeting the opto-electronic properties of the m-ZrO 2 material issuing from the presence of defects. Herein, we conclude that the luminescence observed around 477 nm (∼2.60 eV) corresponds to the charge transfer between Ti Zr and oxygen atoms (i.e., Ti 3+ + O -→ Ti 4+ + O 2 -), and not from oxygen vacancies or d -d transitions at Ti 3+ sites. Namely, based on constrained DFT calculations, an emission at 2.61 eV (475 nm) was calculated that matches perfectly with experiments (around 2.60 eV / 477 nm). Moreover, in order to demonstrate the propensity of the ZrO 2 host lattice to entrap titanium, intrinsic and extrinsic point defect formation energies on m-ZrO 2 were computed.

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Section: Discussionmentioning

confidence: 60%

Theoretical Calculations Meet Experiment to Explain the Luminescence Properties and the Presence of Defects in m-ZrO₂

et al. 2021

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From a 1D Sb Coordination Polymer to a 3D Sb Framework with Pyrazine: Switching off the Stereochemically Active Lone‐Pair

Sorg

Schäfer

Schneider

et al. 2020

Zeitschrift anorg allge chemie

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The one‐dimensional coordination polymer 1∞[SbCl3(pyz)] (1) and the three‐dimensional frameworks 3∞[Sb2Cl6(pyz)3] (2) and 3∞[Sb2I6(pyz)3] (3) were obtained from SbX3 (X: Cl, I) and pyrazine (pyz). These coordination polymers are, to the best of our knowledge, among the first Sb‐based coordination polymers constructed from antimony halides and N‐donor ligands. While the Sb3+‐cations in 1 are coordinated in a square‐pyramidal coordination sphere indicating a stereochemically active lone‐pair, no stereochemically active Sb‐lone‐pair is present in 2 and 3 having octahedral coordination spheres around SbIII. Since 2 can be obtained by heating of 1, the character of the Sb‐lone‐pair in 1 can be changed by thermal treatment. Thereby the interlinkage is increased via an additional pyrazine molecule resulting in the octahedral coordination in 2.

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Luminescence

Cited by 2 publications

References 131 publications

Theoretical Calculations Meet Experiment to Explain the Luminescence Properties and the Presence of Defects in m-ZrO₂

Theoretical Calculations Meet Experiment to Explain the Luminescence Properties and the Presence of Defects in m-ZrO₂

From a 1D Sb Coordination Polymer to a 3D Sb Framework with Pyrazine: Switching off the Stereochemically Active Lone‐Pair

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Luminescence

Cited by 2 publications

References 131 publications

Theoretical Calculations Meet Experiment to Explain the Luminescence Properties and the Presence of Defects in m-ZrO2

Theoretical Calculations Meet Experiment to Explain the Luminescence Properties and the Presence of Defects in m-ZrO2

From a 1D Sb Coordination Polymer to a 3D Sb Framework with Pyrazine: Switching off the Stereochemically Active Lone‐Pair

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Theoretical Calculations Meet Experiment to Explain the Luminescence Properties and the Presence of Defects in m-ZrO₂

Theoretical Calculations Meet Experiment to Explain the Luminescence Properties and the Presence of Defects in m-ZrO₂