2026-10-14T20:48:17Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34024662 2026-09-29T14:47:09Z category_12 category_19 category_873 category_64 category_133 portal_63 item_type_6 month_year_09_2026

Data-Driven Discovery of Broadband Cr³⁺ Phosphors Emitting in the Second Near-Infrared Window Amit Kumar (81180) Arslan Akbar (22276740) Jakoah Brgoch (1485937) Cell Biology Pharmacology Chemical Sciences not elsewhere classified Cancer Plant Biology within 5 %, predicting spectroscopic properties phosphor spectra using optical characterization show local coordination environment examining 4062 oxide effort required building results extend cr finding new cr desired emission characteristics em </ sub 8 </ sub 3 +</ sup 2 </ sub broadband emission centered independently predict λ broadband cr identifying cr converted cr extending emission values agree transferable framework three compounds shap analysis second near reduced scattering recovers expectations previously demonstrated night vision model predictions measured λ host composition highly sensitive full width extraction pipeline exceedingly rare emitting materials electronic transitions driven framework driven discovery biomedical imaging automated literature 890 nm Broadband near-infrared (NIR) phosphors based on LED-converted Cr³⁺-substituted inorganic materials are of interest for biomedical imaging, night vision, and spectroscopy. Extending emission into the NIR-II window (>1000 nm) would enable deeper tissue penetration with reduced scattering, but such emission is exceedingly rare, with only six materials previously reported. Finding new Cr³⁺ phosphors is challenging because the emission maximum (λ_em) and full width at half-maximum (fwhm) are highly sensitive to host composition, crystal structure, and local coordination environment, making them hard to predict in advance. Here, we present a data-driven framework for identifying Cr³⁺ phosphors and apply it to find two new NIR-II-emitting materials, LiInW₂O₈ and NaScW₂O₈, with broadband emission centered at 1085 and 1100 nm, respectively, and a third NIR-I emitter, Ba₂ScTaO₆, centered at 890 nm. This effort required building a data set of 208 experimentally reported Cr³⁺ phosphor spectra using an automated literature-extraction pipeline and training two CatBoost regression models to independently predict λ_em and fwhm. Examining 4062 oxide and fluoride hosts highlighted candidates with desired emission characteristics. Synthesis and optical characterization show that measured λ_em values agree with model predictions to within 5%, and fwhm values agree within 20% across all three compounds. SHAP analysis of the trained models provides physically meaningful design principles from the data and recovers expectations from crystal-field theory without explicitly encoding them. These results extend Cr³⁺-based broadband NIR emission deeper into the NIR-II window than previously demonstrated by data-driven discovery and establish a transferable framework for predicting spectroscopic properties of transition-metal-substituted NIR phosphors governed by d–d electronic transitions. 2026-09-29T00:00:00Z Text Journal contribution 10.1021/jacs.6c13733.s001 https://figshare.com/articles/journal_contribution/Data-Driven_Discovery_of_Broadband_Cr_sup_3_sup_Phosphors_Emitting_in_the_Second_Near-Infrared_Window/34024662 CC BY-NC 4.0