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RbNa(HC3N3O3)·2H2O exhibiting a strong second harmonic generation response and large birefringence as a new potential UV nonlinear optical material†
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2019-10-14 , DOI: 10.1039/c9qi01198f Yunxia Song 1, 2, 3, 4 , Donghong Lin 4, 5, 6, 7, 8 , Min Luo 4, 5, 6, 7, 8 , Chensheng Lin 4, 5, 6, 7, 8 , Qiaoling Chen 1, 2, 3, 4 , Ning Ye 4, 5, 6, 7, 8
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2019-10-14 , DOI: 10.1039/c9qi01198f Yunxia Song 1, 2, 3, 4 , Donghong Lin 4, 5, 6, 7, 8 , Min Luo 4, 5, 6, 7, 8 , Chensheng Lin 4, 5, 6, 7, 8 , Qiaoling Chen 1, 2, 3, 4 , Ning Ye 4, 5, 6, 7, 8
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A new mixed alkali hydro-isocyanurate, RbNa(HC3N3O3)·2H2O, with the noncentrosymmetric space group Pna21 (No. 33), has been successfully grown by a hydrothermal method. The structure can be described as 2D wavy [Na(HC3N3O3)O4]∞ layers separated by Rb atoms. The UV-vis diffuse reflection measurement revealed that RbNa(HC3N3O3)·2H2O has a large band gap of 5.10 eV, corresponding to the UV cutoff edge of 241 nm. The polarizing microscope measurement of a micron-sized single crystal shows that RbNa(HC3N3O3)·2H2O has a large birefringence of 0.194. The powder SHG measurement indicated that RbNa(HC3N3O3)·2H2O exhibits a strong SHG effect that is 5.3 times that of KH2PO4 (KDP) and can realize phase-matching in the visible and UV region. Moreover, the differences in the SHG responses between RbNa(HC3N3O3)·2H2O and two isostructural compounds have been investigated, which depend heavily on the structural modulation of the (HC3N3O3)2− group by cations. Meanwhile, the electronic structures and optical properties were well analyzed using DFT methods.
中文翻译：
作为新型潜在的UV非线性光学材料， RbNa（HC 3 N 3 O 3）·2H 2 O表现出强的二次谐波响应和大的双折射†
一种新的混合碱加氢异氰脲酸酯，RbNa（HC 3 Ñ 3 ö 3）·2H 2 O，与非中心对称空间群Pna2 1（第33号），已经成功地通过水热法生长。该结构可以描述为由Rb原子分隔的2D波浪形[Na（HC 3 N 3 O 3）O 4 ] ∞层。紫外可见漫反射测量表明，RbNa（HC 3 N 3 O 3）·2H 2O具有5.10 eV的大带隙，对应于241 nm的UV截止边缘。偏光显微镜对微米级单晶的测量表明，RbNa（HC 3 N 3 O 3）·2H 2 O具有大的双折射，为0.194。粉末SHG测量表明，RbNa（HC 3 N 3 O 3）·2H 2 O表现出很强的SHG效应，是KH 2 PO 4（KDP）的5.3倍，并且可以实现可见光和紫外线区域的相位匹配。此外，RbNa（HC 3 N 3 O 3）·2H 2之间的SHG响应差异已经研究了O和两个同构化合物，它们在很大程度上取决于阳离子对（HC 3 N 3 O 3）2-的结构调节。同时，使用DFT方法对电子结构和光学性质进行了很好的分析。
更新日期：2019-12-18
中文翻译：
作为新型潜在的UV非线性光学材料， RbNa（HC 3 N 3 O 3）·2H 2 O表现出强的二次谐波响应和大的双折射†
一种新的混合碱加氢异氰脲酸酯，RbNa（HC 3 Ñ 3 ö 3）·2H 2 O，与非中心对称空间群Pna2 1（第33号），已经成功地通过水热法生长。该结构可以描述为由Rb原子分隔的2D波浪形[Na（HC 3 N 3 O 3）O 4 ] ∞层。紫外可见漫反射测量表明，RbNa（HC 3 N 3 O 3）·2H 2O具有5.10 eV的大带隙，对应于241 nm的UV截止边缘。偏光显微镜对微米级单晶的测量表明，RbNa（HC 3 N 3 O 3）·2H 2 O具有大的双折射，为0.194。粉末SHG测量表明，RbNa（HC 3 N 3 O 3）·2H 2 O表现出很强的SHG效应，是KH 2 PO 4（KDP）的5.3倍，并且可以实现可见光和紫外线区域的相位匹配。此外，RbNa（HC 3 N 3 O 3）·2H 2之间的SHG响应差异已经研究了O和两个同构化合物，它们在很大程度上取决于阳离子对（HC 3 N 3 O 3）2-的结构调节。同时，使用DFT方法对电子结构和光学性质进行了很好的分析。
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