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Xuehua Dong Ling Huang Cuifang Hu Hongmei Zeng Zhien Lin Xin Wang Kang Min Ok Guohong Zou 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(20):6598-6604
A novel noncentrosymmetric (NCS) polar fluoride sulfate, CsSbF2SO4, was obtained by ionothermal synthesis. A meticulously designed co‐substitution approach was used to successfully replace the [TiO6]8? and [PO4]3? functional groups in KTiOPO4 (KTP) with [SbO4F2]7? and [SO4]2? units, respectively. The structure of CsSbF2SO4 features a pseudo‐3D framework consisting of interconnected 1D [SbF2O2SO4]5? chains of corner‐sharing [SbO4F2]7? octahedra and [SO4]2? tetrahedra. The title compound exhibits a sharply enlarged band gap compared to its parent compound, KTP, benefitting from the introduction of F? ions and the displacement of Sb3+ cations. Second harmonic generation (SHG) measurements manifested that CsSbF2SO4 is phase‐matchable and revealed a strong SHG response of about 3.0 KH2PO4 (KDP), which is the highest value reported for any metal sulfate reported to date. The reported fluoride sulfate is a promising near ultraviolet (UV) nonlinear optical (NLO) material. 相似文献
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Sheng‐Ping Guo Xiyue Cheng Zong‐Dong Sun Yang Chi Bin‐Wen Liu Xiao‐Ming Jiang Shu‐Fang Li Huai‐Guo Xue Shuiquan Deng Viola Duppel Jürgen Khler Guo‐Cong Guo 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(24):8171-8175
A big challenge for nonlinear optical (NLO) materials is the application in high power lasers, which needs the simultaneous occurrence of large second harmonic generation (SHG) and high laser induced damage threshold (LIDT). Herein we report the preparation of a new Ga2Se3 phase, which shows the SHG intensities of around 2.3 times and the LIDT of around 16.7 times those of AgGaS2 (AGS), respectively. In addition, its IR transparent window ca. 0.59–25 μm is also significantly wider than that of AGS (ca. 0.48–≈11.4 μm). The occurrence of the strong SHG responses and good phase‐matching indicate that the structure of the new Ga2Se3 phase can only be non‐centrosymmetric and have a lower symmetry than the cubic γ‐phase. The observed excellent SHG and phase‐matching properties are consistent with our diffraction experiments and can be well explained by using the orthorhombic models obtained through our high throughput simulations. 相似文献
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Bingbing Zhang Evgenii Tikhonov Congwei Xie Zhihua Yang Shilie Pan 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(34):11852-11856
Fluorooxoborates have inspired investigations of deep‐ultraviolet (DUV) nonlinear optical (NLO) materials that can meet the multiple criteria. Herein, five stable structures with the composition of BaB2O3F2 (I–V) are discovered using the ab initio evolutionary algorithm. Among them, BaB2O3F2‐I has been synthesized experimentally and confirms the reliability of the method. All of the predicted structures possess extremely wide band gaps (8.1–9.0 eV). Moreover, four new structures exhibit giant second harmonic generation (SHG) coefficients (>3×KDP, d36=0.39 pm V?1). A novel type of the [BOF] layer with BO3:BO3F ratio of [1:1] is found in BaB2O3F2‐II and BaB2O3F2‐III. While BaB2O3F2‐IV and BaB2O3F2‐V are solely composed of the BO3F group and have colossal SHG coefficients (ca. 4×KDP). It gives the direct evidence that the BO3F group could generate strong SHG effect. Most importantly, the influences of BO3:BO3F ratio and their number density on band gap, birefringence and SHG effects are investigated. 相似文献
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