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α- and β-(C4H5N2O)(IO3)·HIO3: Two SHG Materials Based on Organic–Inorganic Hybrid Iodates
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2023-08-11 , DOI: 10.1021/acs.inorgchem.3c02207 Qian-Qian Chen 1, 2 , Chun-Li Hu 1 , Ming-Zhi Zhang 1, 2 , Bing-Xuan Li 1 , Jiang-Gao Mao 1, 2
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2023-08-11 , DOI: 10.1021/acs.inorgchem.3c02207 Qian-Qian Chen 1, 2 , Chun-Li Hu 1 , Ming-Zhi Zhang 1, 2 , Bing-Xuan Li 1 , Jiang-Gao Mao 1, 2
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Organic–inorganic hybrid nonlinear optical (NLO) materials are highly anticipated because of the integration of both merits of the organic and inorganic moieties. Herein, the 2-pyrimidinone cation (C4H5N2O)+ has been incorporated into the iodate system to form two polymorphic organic–inorganic hybrid iodates, namely, α- and β-(C4H5N2O)(IO3)·HIO3. They crystallize in different polar space groups (Ia and Pca21), and their structures feature one-dimensional (1D) chain structures composed of (C4H5N2O)+ cations, IO3– anions, and HIO3 molecules interconnected via hydrogen bonds. α- and β-(C4H5N2O) (IO3)·HIO3 exhibit strong and moderate second-harmonic-generation (SHG) responses of 6.4 and 0.9 × KH2PO4 (KDP), respectively, the same band gaps of 3.65 eV, and high powder laser-induced damage threshold (LIDT) values [51 and 57 × AgGaS2 (AGS)]. The results of theoretical calculations revealed that the large SHG effect of α-(C4H5N2O)(IO3)·HIO3 originated from the IO3 and HIO3 groups. This work indicates that (C4H5N2O)+ is a potential group for designing new NLO materials with brilliant optical performances.
中文翻译：
α-和β-(C4H5N2O)(IO3)·HIO3：两种基于有机-无机杂化碘酸盐的倍频材料
有机-无机杂化非线性光学（NLO）材料由于综合了有机和无机部分的优点而备受期待。在此，2-嘧啶酮阳离子(C 4 H 5 N 2 O) +被纳入碘酸盐体系中，形成两种多晶型有机-无机杂化碘酸盐，即α-和β-(C 4 H 5 N 2 O) (IO 3 )·HIO 3。它们在不同的极性空间群（Ia和Pca 2 1 ）中结晶，其结构具有由（C 4 H 5 N 2 O）+阳离子、IO 3 -阴离子和HIO 3分子组成的一维（1D）链结构通过氢键相互连接。α-和β-(C 4 H 5 N 2 O) (IO 3 )·HIO 3分别表现出强和中等的二次谐波产生(SHG)响应，分别为6.4和0.9 × KH 2 PO 4 (KDP)，相同的带隙为 3.65 eV，以及高粉末激光诱导损伤阈值 (LIDT) 值 [51 和 57 × AgGaS 2 (AGS)]。理论计算结果表明，α-(C 4 H 5 N 2 O)(IO 3 )·HIO 3的大倍频效应源于IO 3和HIO 3基团。这项工作表明(C 4 H 5 N 2 O) +是设计具有优异光学性能的新型非线性光学材料的潜在基团。
更新日期：2023-08-14
中文翻译：
α-和β-(C4H5N2O)(IO3)·HIO3：两种基于有机-无机杂化碘酸盐的倍频材料
有机-无机杂化非线性光学（NLO）材料由于综合了有机和无机部分的优点而备受期待。在此，2-嘧啶酮阳离子(C 4 H 5 N 2 O) +被纳入碘酸盐体系中，形成两种多晶型有机-无机杂化碘酸盐，即α-和β-(C 4 H 5 N 2 O) (IO 3 )·HIO 3。它们在不同的极性空间群（Ia和Pca 2 1 ）中结晶，其结构具有由（C 4 H 5 N 2 O）+阳离子、IO 3 -阴离子和HIO 3分子组成的一维（1D）链结构通过氢键相互连接。α-和β-(C 4 H 5 N 2 O) (IO 3 )·HIO 3分别表现出强和中等的二次谐波产生(SHG)响应，分别为6.4和0.9 × KH 2 PO 4 (KDP)，相同的带隙为 3.65 eV，以及高粉末激光诱导损伤阈值 (LIDT) 值 [51 和 57 × AgGaS 2 (AGS)]。理论计算结果表明，α-(C 4 H 5 N 2 O)(IO 3 )·HIO 3的大倍频效应源于IO 3和HIO 3基团。这项工作表明(C 4 H 5 N 2 O) +是设计具有优异光学性能的新型非线性光学材料的潜在基团。
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