K, Rb-羟基硼酸盐系列，深紫外光 KRbB5O8(OH) 具有适度的二次谐波发生响应†。

IF 2.7 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY New Journal of Chemistry Pub Date : 2024-11-11 DOI:10.1039/D4NJ04016C

Aihaimaitijiang Ababaikeri, Xueting Pan, Xueling Hou and Jian Han

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摘要

在此，我们报道了通过高温溶液法和水热法合成的三种新型羟基硼酸盐晶体：KRbB5O8(OH)（I）、KRbB6O9(OH)2（II）和 K3.3Rb0.7B10O15(OH)4（III）。其中，I 晶体具有较短的深紫外截止边（190 nm）、适中的相位匹配二次谐波发生（SHG）响应（0.9 × KDP）和 0.025@546.1 nm 的实验双折射。此外，还研究了 I、II 和 III 的合成、晶体结构、折射率和热性能。此外，还进行了第一性原理计算，以理解 I 的微观结构与宏观光学特性之间的关系。

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K, Rb-hydroxyborates series with deep-ultraviolet KRbB5O8(OH) possessing moderate second harmonic generation response†

Herein, we reported three new hydroxyborate crystals, KRbB₅O₈(OH) (I), KRbB₆O₉(OH)₂ (II), and K_3.3Rb_0.7B₁₀O₁₅(OH)₄ (III), synthesized via a high-temperature solution method and hydrothermal method. Among them, I features a short deep-UV cut-off edge (190 nm), a moderate phase-matching second harmonic generation (SHG) response (0.9 × KDP), and an experimental birefringence of 0.025@546.1 nm. Besides, the syntheses, crystal structures, refractive indexes, and thermal properties of I, II, and III were investigated. In addition, the first-principles calculation was conducted to comprehend the relationship between the microstructure and macro optical property of I.