Unveiling the Origin of Anomalous NIR Emission in Cr-Doped Sr<sub>2</sub>P<sub>2</sub>O<sub>7</sub>: A First-Principles and Experimental Study
Anomalous NIR emission has been reported in Cr<sup>3+</sup>-doped Sr<sub>2</sub>P<sub>2</sub>O<sub>7</sub>, despite the Cr<sup>3+</sup> ions occupying nonstandard nine-coordinated Sr<sup>2+</sup> sites. Through first-principles calculations, we demonstrate that these environments induce structural distortions and nonradiative relaxation channels, effectively quenching luminescence. Photoluminescence data and energetic analysis instead attribute the observed emission (∼840 nm) to a coexisting phase, Sr<sub>3</sub>(PO<sub>4</sub>)<sub>2</sub>, where Cr<sup>3+</sup> substitutes for six-coordinated Sr<sup>2+</sup>, which is successfully verified in experiment. Furthermore, a miniature NIR pc-LED incorporating this phosphor enables biomedical imaging and nondestructive inspection, underscoring its practical relevance.
Authors
- Chang‐Kui Duan (ORCID: https://orcid.org/0000-0003-1016-4976)
- Longbing Shang (ORCID: https://orcid.org/0000-0003-3444-8105)
- Xiantao Wei (ORCID: https://orcid.org/0000-0003-1281-213X)
- Lingkun Zhang (ORCID: https://orcid.org/0000-0001-8717-4334)
- Yonghu Chen
- Min Yu Yin (ORCID: https://orcid.org/0000-0001-5478-2456)
- Qian Zhang (ORCID: https://orcid.org/0009-0000-8905-2429)
Institutions
- University of Science and Technology of China (CN)
- Hefei National Center for Physical Sciences at Nanoscale (CN)
- Microscale (United States) (US)
- Computational Physics (United States) (US)
- Resonance Research (United States) (US)
- Jiangxi Normal University (CN)
Publication Details
- Journal
- Inorganic Chemistry
- Published
- 2025-09-04
- DOI
- https://doi.org/10.1021/acs.inorgchem.5c03559
- Primary Topic
- Luminescence Properties of Advanced Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Natural Science Foundation of China