Unearthing Superior Inorganic UV Second-Order Nonlinear Optical Materials: A Mineral-Inspired Method Integrating First-Principles High-Throughput Screening and Crystal Engineering

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION(2024)

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摘要
Natural minerals, with their adaptable framework structures exemplified by perovskite and lyonsite, have sparked substantial interest as potential templates for the design of advanced functional solid-state materials. Nonetheless, the quest for new materials with desired properties remains a substantial challenge, primarily due to the scarcity of effective and practical synthetic approaches. In this study, we have harnessed a synergistic approach that seamlessly integrates first-principles high-throughput screening and crystal engineering to reinvigorate the often-overlooked fresnoite mineral, Ba2TiOSi2O7. This innovative strategy has culminated in the successful synthesis of two superior inorganic UV nonlinear optical materials, namely Rb2TeOP2O7 and Rb2SbFP2O7. Notably, Rb2SbFP2O7 demonstrates a comprehensive enhancement in nonlinear optical performance, featuring a shortened UV absorption edge (260 nm) and a more robust second-harmonic generation response (5.1xKDP). Particularly striking is its significantly increased birefringence (0.15@546 nm), which is approximately 30 times higher than the prototype Ba2TiOSi2O7 (0.005@546 nm). Our research has not only revitalized the potential of the fresnoite mineral for the development of new high-performance UV nonlinear optical materials but has also provided a clearly defined roadmap for the efficient exploration of novel structure-driven functional materials with targeted properties. A groundbreaking fresnoite-type solar-blind UV nonlinear material, Rb2SbFP2O7, with a shortened UV absorption edge, heightened birefringence, and a more robust second-harmonic generation response, was successfully designed and synthesized through a mineral-inspired approach integrating first-principles high-throughput screening and crystal engineering.+ image
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关键词
crystal engineering,fresnoite,phase matching,high-throughput screening,UV nonlinear optical materials
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