Abstract
<h2>Summary</h2> Inorganic materials with rare-earth activators (e.g., Ce, Eu) exhibit broad 5<i>d</i>-to-4<i>f</i> emission spectra characterized by a strong host material dependency. Despite extensive research, the development of an efficient and near-infrared (NIR) 5<i>d</i>-to-4<i>f</i> emission remains elusive. Herein, we introduce key descriptors of the Eu(II)-host interactions and predict the in-crystal 5<i>d</i>-to-4<i>f</i> energy gap with a root-mean-square error of ca. 0.03 eV (7.0 nm). By incorporating this luminescence predictor into a high-throughput screening of 223 nitride materials in the Inorganic Crystal Structure Database, we identify and experimentally validate (Sr,Ba)<sub>3</sub>Li<sub>4</sub>Si<sub>2</sub>N<sub>6</sub>:Eu(II) with NIR emissions of λ<sub>em</sub> = 800 ∼ 830 nm and high quantum efficiencies (QEs) of 30% ∼ 40%, leading to an NIR light power ∼3× superior to prevailing NIR emitters. The ultralong λ<sub>em</sub> and high QE stem from a coordinated energy transfer and an optimized electronic delocalization around Eu(II). This work provides a cost-efficient computational approach for discovering phosphors with desired emissions.
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