 |
 |
|
Lafargue-Dit-Hauret, W., Schira, R., Latouche, C. & Jobic, S. (2021) Theoretical Calculations Meet Experiment to Explain the Luminescence Properties and the Presence of Defects in m-ZrO2. Chemistry of Materials, 33 2984–2992.
Added by: Richard Baschera (2021-06-03 09:39:02) Last edited by: Richard Baschera (2021-06-03 09:49:15) |
| Type de référence: Article DOI: 10.1021/acs.chemmater.1c00590 Numéro d'identification (ISBN etc.): 0897-4756 Clé BibTeX: LafargueDitHauret2021a Voir tous les détails bibliographiques  |
Catégories: MIOPS Créateurs: Jobic, Lafargue-Dit-Hauret, Latouche, Schira Collection: Chemistry of Materials |
Consultations : 1/283
Indice de consultation : 5% Indice de popularité : 1.25% |
| Résumé |
|
The present article is a thorough quantum mechanics investigation based on the DFT method targeting the opto-electronic properties of the m-ZrO2 material issuing from the presence of defects. Herein, we conclude that the luminescence observed around 477 nm (similar to 2.60 eV) corresponds to the charge transfer between TiZr and oxygen atoms (i.e., Ti3+ + O- -{>} Ti4+ + O2-), and not from oxygen vacancies or d-d transitions at Ti3+ sites. Namely, on the basis of 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 ZrO2 host lattice to entrap titanium, intrinsic and extrinsic point defect formation energies on m-ZrO2 were computed.
|
| Notes |
|
Place: 1155 16TH ST, NW, WASHINGTON, DC 20036 USA Publisher: AMER CHEMICAL SOC Type: Article
|