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<p>Functional motifs play a pivotal role in the design and synthesis of novel nonlinear optical (NLO) materials, much like genes do in living organisms. While nonmetal-centered NLO functional motifs have been extensively studied, leading to significant advancements, reports on metal-centered NLO functional motifs with outstanding comprehensive performance remain scarce. By leveraging SeO<sub>3</sub> groups for their chelating and structure-directing properties, the first seven-coordinated indium oxy-chloride and oxy-bromide polyhedra, specifically InO<sub>6</sub>X (X = Cl, Br), have been successfully synthesized. The InO<sub>6</sub>Br polyhedra exhibit the highest polarization anisotropy and hyperpolarizability among all reported indium oxy-chloride and oxy-bromide groups. Owing to the exceptional properties of the InO<sub>6</sub>X groups, the first non-centrosymmetric halogenated indium selenites, In<sub>2</sub>(OH)(SeO<sub>3</sub>)<sub>2</sub>Cl (ISOC) and In<sub>2</sub>(OH)(SeO<sub>3</sub>)<sub>2</sub>Br (ISOB), demonstrate strong second harmonic generation (SHG) intensity alongside a wide band gap. ISOC and ISOB are unique among inorganic selenites in simultaneously exhibiting SHG intensities greater than six times that of KDP and band gaps exceeding 4.0 eV. This work presents a viable strategy for developing new NLO functional motifs and offers valuable insights for designing novel SHG materials.</p>

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InO6X (X = Cl, Br): distinct functional motif family for nonlinear optical materials

  • 期刊论文

  • 发表日期：

    2026年1月4日

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  • Dan-Dan Zhou,
  • Chunli Hu,
  • Bingxuan Li,
  • Jianggao Mao,
  • Fang Kong

摘要

Functional motifs play a pivotal role in the design and synthesis of novel nonlinear optical (NLO) materials, much like genes do in living organisms. While nonmetal-centered NLO functional motifs have been extensively studied, leading to significant advancements, reports on metal-centered NLO functional motifs with outstanding comprehensive performance remain scarce. By leveraging SeO3 groups for their chelating and structure-directing properties, the first seven-coordinated indium oxy-chloride and oxy-bromide polyhedra, specifically InO6X (X = Cl, Br), have been successfully synthesized. The InO6Br polyhedra exhibit the highest polarization anisotropy and hyperpolarizability among all reported indium oxy-chloride and oxy-bromide groups. Owing to the exceptional properties of the InO6X groups, the first non-centrosymmetric halogenated indium selenites, In2(OH)(SeO3)2Cl (ISOC) and In2(OH)(SeO3)2Br (ISOB), demonstrate strong second harmonic generation (SHG) intensity alongside a wide band gap. ISOC and ISOB are unique among inorganic selenites in simultaneously exhibiting SHG intensities greater than six times that of KDP and band gaps exceeding 4.0 eV. This work presents a viable strategy for developing new NLO functional motifs and offers valuable insights for designing novel SHG materials.