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

2025/12/04 by Aiqin Yang, Dian Jin, Yang, Aiqin +11
#cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.2512.04717

Abstract

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/V²). 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/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.

Citations

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