Efficient near-infrared phosphors discovered by parametrizing the Eu(II) 5d-to-4f energy gap
Efficient near-infrared phosphors discovered by parametrizing the Eu(II) 5d-to-4f energy gap
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DOI：
10.1016/j.matt.2022.04.009
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发表时间：
2022-06-01
期刊：
影响因子：
18.9
通讯作者：
Xie, Rong-Jun
中科院分区：
文献类型：
--
作者：
Li, Shuxing;Amachraa, Mahdi;Xie, Rong-Jun
具有稀土活化剂的无机材料（例如，Ce，Eu）表现出以强的主体材料依赖性为特征的宽的5d至4f发射光谱。尽管进行了广泛的研究，但有效的近红外（NIR）5d至4f发射的开发仍然难以捉摸。在此，我们介绍了Eu（II）-主体相互作用的关键描述符，并预测了晶体中的5d-4f能隙，均方根误差约为。0.03 eV（7.0 nm）。通过将该发光预测器结合到无机晶体结构数据库中的223种氮化物材料的高通量筛选中，我们识别并实验验证了具有λ（em）= 800 ~ 830 nm的近红外发射和30% ~ 40%的高量子效率（QE）的（Sr，Ba）（3）Li 4Si 2N 6：Eu（II），导致近红外光功率约为33上级优于当前的近红外发射体。超长λ（em）和高QE源于协调的能量转移和Eu（II）周围的优化的电子离域。这项工作提供了一个具有成本效益的计算方法，发现所需的发射磷光体。
Inorganic materials with rare-earth activators (e.g., Ce, Eu) exhibit broad 5d-to-4f emission spectra characterized by a strong host material dependency. Despite extensive research, the development of an efficient and near-infrared (NIR) 5d-to-4f emission remains elusive. Herein, we introduce key descriptors of the Eu(II)-host interactions and predict the in-crystal 5d-to-4f 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)(3)Li4Si2N6:Eu(II) with NIR emissions of lambda(em) = 800 ~ 830 nm and high quantum efficiencies (QEs) of 30% ~ 40%, leading to an NIR light power -33 superior to prevailing NIR emitters. The ultralong lambda(em) 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.