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<p>Transition-metal-oxygen polyhedra and heavy p-block motifs typically undergo polymerization into chains, layers, or three-dimensional networks via corner- or edge-sharing, driven by thermodynamic stability, which makes the isolation of discrete polyhedral units exceptionally challenging. Breaking with this conventional paradigm, we report a dimensionality engineering strategy that disrupts covalent bridging-oxygen networks to achieve the targeted synthesis of a tungsten tellurite nonlinear optical (NLO) crystal, Ca<sub>7</sub>(TeO<sub>3</sub>)<sub>6</sub>(WO<sub>4</sub>) (CTWO), which features an unprecedented zero-dimensional (0D) structure composed of fully isolated [WO<sub>4</sub>] tetrahedra and [TeO<sub>3</sub>] trigonal pyramids. This unique 0D topological configuration endows CTWO with an ultrawide bandgap of 4.62 eV, the largest reported among acentric tungsten tellurites, corresponding to a UV cutoff at 268 nm. Additionally, CTWO exhibits exceptional NLO properties, including strong SHG efficiency of 6.0 × KDP, a high laser-induced damage threshold (LIDT) value of 50 × AGS, a sufficient birefringence of 0.12 at 1064 nm, and extended infrared (IR) cutoffs beyond 7.0 µm. This work not only demonstrates the efficacy of dimensionality control in modulating band structures and enhancing functional properties in mid-IR NLO materials, but also opens a viable pathway for the rational design of isolated functional units in extended solid-state frameworks.</p>

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Rational design of a quasi-0D tungsten tellurite nonlinear optical crystal with exceptionally balanced properties

  • 期刊论文

  • 发表日期：

    2026年3月19日

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  • Shijie Zhao,
  • Lili Li,
  • Tinghui Zhang,
  • Huijian Zhao,
  • Ning Ye,
  • Zhanggui Hu,
  • Conggang Li

摘要

Transition-metal-oxygen polyhedra and heavy p-block motifs typically undergo polymerization into chains, layers, or three-dimensional networks via corner- or edge-sharing, driven by thermodynamic stability, which makes the isolation of discrete polyhedral units exceptionally challenging. Breaking with this conventional paradigm, we report a dimensionality engineering strategy that disrupts covalent bridging-oxygen networks to achieve the targeted synthesis of a tungsten tellurite nonlinear optical (NLO) crystal, Ca7(TeO3)6(WO4) (CTWO), which features an unprecedented zero-dimensional (0D) structure composed of fully isolated [WO4] tetrahedra and [TeO3] trigonal pyramids. This unique 0D topological configuration endows CTWO with an ultrawide bandgap of 4.62 eV, the largest reported among acentric tungsten tellurites, corresponding to a UV cutoff at 268 nm. Additionally, CTWO exhibits exceptional NLO properties, including strong SHG efficiency of 6.0 × KDP, a high laser-induced damage threshold (LIDT) value of 50 × AGS, a sufficient birefringence of 0.12 at 1064 nm, and extended infrared (IR) cutoffs beyond 7.0 µm. This work not only demonstrates the efficacy of dimensionality control in modulating band structures and enhancing functional properties in mid-IR NLO materials, but also opens a viable pathway for the rational design of isolated functional units in extended solid-state frameworks.