Chemical substitution towards a rare-earth borate deep ultraviolet NLO crystal exhibiting a strong SHG response

IF 6.1 1区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Inorganic Chemistry Frontiers Pub Date : 2024-11-21 DOI:10.1039/d4qi02469a

xianghao Kong, Jing Chai, Huijian Zhao, Ning Ye, Zhanggui Hu, Yicheng Wu, Conggang Li

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Abstract

The fabrication of nonlinear optical (NLO) materials that exhibits both pronounced second harmonic generation (SHG) response and broad ultraviolet (UV) transmission range remains a big challenge. In this study, we employed a flux method to extract a potential rare-earth borate UV NLO crystal, K7.5Lu2.5B15O30, by chemical cosubstitution strategy. The title compound crystallizes into a trigonal space group R32 with a three-dimensional structural framework consisting of [B5O10] and [LuO6] groups. Remarkably, K7.5Lu2.5B15O30 possesses a notably short cutoff edge of 198 nm and a wide band gap of 6.3 eV. Moreover, it demonstrates a strong phase-matched SHG efficiency of 1.2×KDP, which represents an optimal balance between a strong NLO effect and a wide UV transmission range. Besides, theoretical calculations and structural analyses unveil that the NLO properties observed in K7.5Lu2.5B15O30 are primarily attributable to the synergistic effect of the [B5O10] groups and [LuO6] octahedra. These findings indicate that K7.5Lu2.5B15O30 has potential applications as beryllium-free UV NLO materials

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化学置换出具有强烈 SHG 响应的稀土硼酸盐深紫外 NLO 晶体

如何制备既具有明显二次谐波发生（SHG）响应又具有宽紫外（UV）传输范围的非线性光学（NLO）材料仍然是一个巨大的挑战。在这项研究中，我们采用了一种通量法，通过化学共取代策略提取了一种潜在的稀土硼酸盐紫外 NLO 晶体 K7.5Lu2.5B15O30。标题化合物结晶为三方空间群 R32，三维结构框架由[B5O10]和[LuO6]基团组成。值得注意的是，K7.5Lu2.5B15O30 具有 198 nm 的明显短截止边和 6.3 eV 的宽带隙。此外，它还具有 1.2×KDP 的强相位匹配 SHG 效率，在强 NLO 效应和宽紫外传输范围之间实现了最佳平衡。此外，理论计算和结构分析揭示了在 K7.5Lu2.5B15O30 中观察到的 NLO 特性主要归因于 [B5O10] 基团和 [LuO6] 八面体的协同效应。这些发现表明，K7.5Lu2.5B15O30 具有作为无铍紫外 NLO 材料的潜在应用前景

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