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Functional Unit Design of Deep-UV NLO Crystals With Short Phase-Matching and Large SHG Response.

Abudukadi Tudi1,2, Meng Cheng1,2, Congwei Xie1,2

  • 1Research Center for Crystal Materials, State Key Laboratory of Functional Materials and Devices for Special Environmental Conditions, Xinjiang Key Laboratory of Functional Crystal Materials, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi, China.

Advanced Materials (Deerfield Beach, Fla.)
|January 19, 2026
PubMed
Summary

Researchers developed a new design strategy for deep-ultraviolet (deep-UV) nonlinear optical (NLO) crystals, crucial for deep-UV lasers. They discovered novel Li-B-O-F materials, including C2-LiB3O4F2, enabling record-short phase-matching wavelengths for advanced applications like the 229Th nuclear clock.

Keywords:
crystal structure predictiondeep‐ultraviolet (deep‐UV)functional unitsnonlinear optical (NLO)

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Area of Science:

  • Materials Science
  • Optics
  • Crystallography

Background:

  • Deep-ultraviolet (deep-UV) nonlinear optical (NLO) crystals are essential for generating deep-UV lasers.
  • Current materials lack the required performance for direct second harmonic generation (SHG) at approximately 148.3 nm, a critical wavelength for the 229Th nuclear clock.

Purpose of the Study:

  • To propose a novel functional-units-ratio design principle for deep-UV NLO crystals.
  • To design and identify new Li-B-O-F compositions meeting the stringent requirements for the 229Th nuclear clock.

Main Methods:

  • Applied the functional-units-ratio design strategy to the Li-B-O-F system.
  • Utilized crystal structure prediction to identify potential NLO materials.
  • Evaluated predicted materials for phase-matching (PM) wavelength and second harmonic generation (SHG) response.

Main Results:

  • Designed two novel compositions: LiB3O4F2 and Li2B4O5F4.
  • Identified C2-LiB3O4F2 as a promising candidate with a record-short PM wavelength of 145.2 nm and a strong SHG response.
  • Predicted several other metastable phases with excellent deep-UV PM performance and high synthesis probability, surpassing previous records.

Conclusions:

  • The functional-units-ratio design strategy is effective for developing next-generation deep-UV NLO materials.
  • The combination of [BO3] and [BO2F2] functional units achieves deep-UV PM with moderate birefringence, overcoming traditional trade-offs.
  • This research paves the way for the practical realization of the 229Th nuclear clock.