Accelerating discovery of infrared nonlinear optical materials with large shift current via high-throughput screening Article Swipe
A. Yang
,
Dingfeng Jin
,
Mingkang Liu
,
Daye Zheng
,
Qi Wang
,
Qiangqiang Gu
,
Jian‐Hua Jiang
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2512.04717
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2512.04717
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 2,519 candidate materials for detailed first-principle evaluation. From these calculations, we identify 32 NLO materials with strong shift current response ($σ$ > 100 $μA/V^2$). Our work reveals that layered structures with $C_{3v}$ symmetry and heavy $p$-block elements (e.g. Te, 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 $μA/V^2$, 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.
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- Type
- preprint
- Landing Page
- http://arxiv.org/abs/2512.04717
- https://arxiv.org/pdf/2512.04717
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All OpenAlex metadata
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Accelerating discovery of infrared nonlinear optical materials with large shift current via high-throughput screeningWork title
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preprintOpenAlex work type
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2025Year of publication
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2025-12-04Full publication date if available
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A. Yang, Dingfeng Jin, Mingkang Liu, Daye Zheng, Qi Wang, Qiangqiang Gu, Jian‐Hua JiangList of authors in order
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https://arxiv.org/abs/2512.04717Publisher landing page
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YesWhether a free full text is available
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greenOpen access status per OpenAlex
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0Total citation count in OpenAlex
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