Abstract
We outline an integrated approach for exploring novel near-UV excited phosphors. To test the hypothesis of whether high host structural rigidity results in phosphors with high quantum efficiency (Φ), we calculated the Debye temperatures (Θ) for 27 host materials using density functional theory calculations. We identified Eu2+-activated Ca7Mg(SiO4)4 and CaMg(SiO3)2 as having a relatively high Θ=601 K and 665 K, respectively, and predicted excitation energies of 3.18 eV (337 nm) and 3.29 eV (377 nm), respectively, both of which are in good agreement with the results of photoluminescence spectroscopy. However, the measured Φ for these two phosphors was < 30%, which indicates that Θ alone is not a sufficient condition for a high Φ. This work demonstrates the potential of combined first-principles calculations and experiments in the discovery and design of novel near-UV excited phosphors. © 2016 Elsevier B.V.
| Original language | English |
|---|---|
| Pages (from-to) | 297-305 |
| Journal | Journal of Luminescence |
| Volume | 179 |
| DOIs | |
| Publication status | Published - 1 Nov 2016 |
| Externally published | Yes |
Bibliographical note
Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].Funding
This work is supported by the United States National Science Foundation, Ceramics Program Grant DMR-1411192.
Research Keywords
- Debye temperature
- Density functional theory
- Eu2+ activation
- First-principles calculation
- Near-UV phosphors
- Quantum efficiency