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<p>The simultaneous achievement of a wide bandgap and a strong second-harmonic generation (SHG) response in nonlinear optical (NLO) crystals remains a significant challenge. In this work, we demonstrate a symmetry-breaking strategy by substituting the guanidinium in centrosymmetric C(NH<sub>2</sub>)<sub>3</sub>IO<sub>3</sub> with a protonated π-conjugated melamine cation [C<sub>3</sub>H<sub>7</sub>N<sub>6</sub>]<sup>+</sup>, yielding a novel organic-inorganic hybrid iodate, (C<sub>3</sub>H<sub>7</sub>N<sub>6</sub>)(IO<sub>3</sub>). The material exhibits two critical structural advantages: (1) the planar π-conjugated [C<sub>3</sub>H<sub>7</sub>N<sub>6</sub>]<sup>+</sup> effectively reduces structural symmetry, while (2) the directionality of the hydrogen-bonding network between [C<sub>3</sub>H<sub>7</sub>N<sub>6</sub>]<sup>+</sup> and [IO<sub>3</sub>]<sup>−</sup> units reinforces the polar alignment of [IO<sub>3</sub>]<sup>−</sup> groups. The synergistic effect between the inorganic [IO<sub>3</sub>]<sup>−</sup> anion featuring stereochemically active lone-pair electrons and the planar π-conjugated organic cation [C<sub>3</sub>H<sub>7</sub>N<sub>6</sub>]<sup>+</sup> optimizes the overall performance: a strong SHG response (6.7 × KDP), a wide bandgap (4.35 eV), and high thermal stability (235 °C) for (C<sub>3</sub>H<sub>7</sub>N<sub>6</sub>)(IO<sub>3</sub>). The moderate birefringence of 0.16 at 550 nm also ensures type I phase-matching ability. This study not only presents a promising candidate for NLO applications but also provides a new strategy to achieve a balance between a wide bandgap and a strong NLO response through rational structural design.</p>

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Hydrogen-bond-driven noncentrosymmetric structure formation in π-conjugated (C3H7N6)(IO3): achieving both strong SHG response and wide bandgap

  • 期刊论文

  • 发表日期：

    2025年10月21日

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  • Yu-Wei Kang,
  • Chun-Li Hu,
  • Jiang-Gao Mao

摘要

The simultaneous achievement of a wide bandgap and a strong second-harmonic generation (SHG) response in nonlinear optical (NLO) crystals remains a significant challenge. In this work, we demonstrate a symmetry-breaking strategy by substituting the guanidinium in centrosymmetric C(NH2)3IO3 with a protonated π-conjugated melamine cation [C3H7N6]+, yielding a novel organic-inorganic hybrid iodate, (C3H7N6)(IO3). The material exhibits two critical structural advantages: (1) the planar π-conjugated [C3H7N6]+ effectively reduces structural symmetry, while (2) the directionality of the hydrogen-bonding network between [C3H7N6]+ and [IO3]− units reinforces the polar alignment of [IO3]− groups. The synergistic effect between the inorganic [IO3]− anion featuring stereochemically active lone-pair electrons and the planar π-conjugated organic cation [C3H7N6]+ optimizes the overall performance: a strong SHG response (6.7 × KDP), a wide bandgap (4.35 eV), and high thermal stability (235 °C) for (C3H7N6)(IO3). The moderate birefringence of 0.16 at 550 nm also ensures type I phase-matching ability. This study not only presents a promising candidate for NLO applications but also provides a new strategy to achieve a balance between a wide bandgap and a strong NLO response through rational structural design.