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<p>Discovering nonlinear optical (NLO) materials with strong shift current response, particularly in the infrared (IR) regime, is essential for next-generation optoelectronics yet remains highly challenging in both experiments and theory, which still largely relies on case-by-case studies. Here, we employ a high-throughput screening strategy, applying a multi-step filter to the Materials Project database (&gt;154,000 materials), which yielded 2519 candidate materials for detailed first-principles evaluation. From these calculations, we identify 32 NLO materials with strong shift current response (<i>σ</i> &gt; 100 μA/V<sup>2</sup>). Our work reveals that layered structures with <i>C</i><sub>3<i>v</i></sub> symmetry and heavy <i>p</i>-block elements (e.g., Te and Sb) exhibit apparent superiority in enhancing shift current. More importantly, 9 of these compounds show shift current response peaks in the IR region, with the strongest reaching 616 μA/V<sup>2</sup>, holding significant application potential in fields such as IR photodetection, sensing, and energy harvesting. Beyond identifying promising candidates, this work establishes a comprehensive and high-quality first-principles dataset for NLO response, providing a solid foundation for future AI-driven screening and accelerated discovery of high-performance NLO materials, as demonstrated by a prototype machine-learning application.</p>

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Accelerating discovery of infrared nonlinear optical materials with large shift current via high-throughput screening

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年4月1日

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  • Aiqin Yang,
  • Dian Jin,
  • Mingkang Liu,
  • Daye Zheng,
  • Qi Wang,
  • Qiangqiang Gu,
  • Jian-Hua Jiang

摘要

Discovering nonlinear optical (NLO) materials with strong shift current response, particularly in the infrared (IR) regime, is essential for next-generation optoelectronics yet remains highly challenging in both experiments and theory, which still largely relies on case-by-case studies. Here, we employ a high-throughput screening strategy, applying a multi-step filter to the Materials Project database (>154,000 materials), which yielded 2519 candidate materials for detailed first-principles evaluation. From these calculations, we identify 32 NLO materials with strong shift current response (σ > 100 μA/V2). Our work reveals that layered structures with C3v symmetry and heavy p-block elements (e.g., Te and Sb) exhibit apparent superiority in enhancing shift current. More importantly, 9 of these compounds show shift current response peaks in the IR region, with the strongest reaching 616 μA/V2, holding significant application potential in fields such as IR photodetection, sensing, and energy harvesting. Beyond identifying promising candidates, this work establishes a comprehensive and high-quality first-principles dataset for NLO response, providing a solid foundation for future AI-driven screening and accelerated discovery of high-performance NLO materials, as demonstrated by a prototype machine-learning application.