Rational Design of the Metal-Free KBe2 BO3 F2 ⋅(KBBF) Family Member C(NH2 )3 SO3 F with Ultraviolet Optical Nonlinearity.,Angewandte Chemie International Edition

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Rational Design of the Metal-Free KBe2 BO3 F2 ⋅(KBBF) Family Member C(NH2 )3 SO3 F with Ultraviolet Optical Nonlinearity.
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2020-06-14 , DOI: 10.1002/anie.202006671
Min Luo ₁ , Chensheng Lin ₁ , Donghong Lin _{1,

2} , Ning Ye _{1,

3}

Affiliation

The first fluorosulfonic ultraviolet (UV) nonlinear optical (NLO) material, C(NH₂)₃SO₃F, is rationally designed by taking KBe₂BO₃F₂ (KBBF) as the parent compound. C(NH₂)₃SO₃F features similar topological layers as KBBF by replacing inorganic (BO₃)³⁻ with organic C(NH₂)₃⁺ trigonal units and BeO₃F with SO₃F⁻ tetrahedra. Therefore, C(NH₂)₃SO₃F is a metal‐free UV NLO crystal. Benefiting from the coplanar configuration of the C(NH₂)₃⁺ cationic groups, it possesses a large SHG response of 5×KDP and moderate birefringence of 0.133@1064 nm. Besides, it has a short UV cutoff edge of 200 nm. The calculated results reveal the shortest SHG phase‐matching wavelengths can reach 200 nm. These findings highlight the exploration of metal‐free compounds as nontoxic and low‐cost UV NLO materials as a new research area.

中文翻译：

具有紫外光学非线性的无金属KBe2 BO3 F2⋅（KBBF）族成员C（NH2）3 SO3 F的合理设计。

第一氟紫外线（UV）的非线性光学（NLO）材料，C（NH ₂）₃ SO ₃ F由下合理通过取KBE设计₂ BO ₃ ˚F ₂（KBBF）作为母体化合物。C（NH ₂）₃ SO ₃ ˚F设有类似的拓扑层作为KBBF通过更换无机（BO ₃）^3-与有机C（NH ₂）₃⁺三角单元和氧化铍₃ f控制SO ₃ ˚F ^-四面体。因此，C（NH ₂）₃ SO ₃F是不含金属的UV NLO晶体。得益于C（NH ₂）₃⁺阳离子基团的共面构型，它具有5×KDP的大SHG响应和0.133@1064 nm的中等双折射。此外，它具有200 nm的短紫外线截止边缘。计算结果表明，最短的SHG相位匹配波长可以达到200 nm。这些发现凸显了无金属化合物作为无毒和低成本UV NLO材料的新研究领域。

更新日期：2020-06-14

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