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<p>Developing highly efficient lead-free near-infrared (NIR) phosphors with strong thermal stability is a key challenge in material design and optoelectronics applications. Here, a machine-learning (ML) guided co-doping strategy to construct a broadband NIR-emitting phosphor, Cs<sub>2</sub>Zr(Cl<sub>0.46</sub>Br<sub>0.54</sub>)<sub>6</sub>:12%Mo<sup>4+</sup>/3.6%Sb<sup>3+</sup> (SM-CZCB) is reported, achieving record-high internal and external quantum efficiencies of 92.4% and 65.9% at 920 nm, respectively. Guided by ML, Sb<sup>3+</sup> and Br<sup>-</sup> were selected to co-dope and synergistically enhance energy transfer through the spin-orbit coupling, d-d correlation, and lattice distortion to enhance NIR emission of Mo<sup>4+</sup>. Notably, a [SbCl<sub>6</sub>]<sup>3+</sup>-[ZrCl<sub>6</sub>]<sup>2-</sup>-[MoCl<sub>6</sub>]<sup>2-</sup> sequential energy transfer chain form a near-resonant configuration to reach the emission centers. The fabricated NIR light-emitting diode using SM-CZCB exhibits a record-high power conversion efficiency of 27.07% with an operational T<sub>50</sub> exceeding 4000 hours at 450 nm excitation. Moreover, the AI-enhanced biomedical imaging was demonstrated using NIR light with high-resolution. This marks the integration of AI-guided material design with practical AI-enhanced medical imaging.</p>

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Machine-learning guided engineering of Mo4+ activated halide near-infrared phosphors for AI-augmented medical imaging

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月15日

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  • Tao Huang,
  • Bingzhen Wang,
  • Lina Yang,
  • Quan Niu,
  • Bingsuo Zou

摘要

Developing highly efficient lead-free near-infrared (NIR) phosphors with strong thermal stability is a key challenge in material design and optoelectronics applications. Here, a machine-learning (ML) guided co-doping strategy to construct a broadband NIR-emitting phosphor, Cs2Zr(Cl0.46Br0.54)6:12%Mo4+/3.6%Sb3+ (SM-CZCB) is reported, achieving record-high internal and external quantum efficiencies of 92.4% and 65.9% at 920 nm, respectively. Guided by ML, Sb3+ and Br- were selected to co-dope and synergistically enhance energy transfer through the spin-orbit coupling, d-d correlation, and lattice distortion to enhance NIR emission of Mo4+. Notably, a [SbCl6]3+-[ZrCl6]2--[MoCl6]2- sequential energy transfer chain form a near-resonant configuration to reach the emission centers. The fabricated NIR light-emitting diode using SM-CZCB exhibits a record-high power conversion efficiency of 27.07% with an operational T50 exceeding 4000 hours at 450 nm excitation. Moreover, the AI-enhanced biomedical imaging was demonstrated using NIR light with high-resolution. This marks the integration of AI-guided material design with practical AI-enhanced medical imaging.