First-principles calculations reveal structural distortions affecting cr3+ luminescence in sr2p2o7, highlighting practical applications.
Anomalous NIR emission has been reported in Cr3+-doped Sr2P2O7, despite the Cr3+ ions occupying nonstandard nine-coordinated Sr2+ 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, Sr3(PO4)2, where Cr3+ substitutes for six-coordinated Sr2+, 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.
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Zhang et al. (2025) studied this question.
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