α- and β-(C₄H₅N₂O)(IO₃)·HIO₃: Two SHG Materials Based on Organic–Inorganic Hybrid Iodates

Abstract

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.

[(C5H6N2)2H](Sb4F13): a polyfluoroantimonite with a strong second harmonic generation effect

“…Compared to other inorganic-organic hybrid NLO crystals, such as aand b-(C 4 H 5 N 2 O)(IO 3 )$HIO 3 (120 °C), (C 9 H 14 N)SbCl 4 (122 °C) and KLi(HC 3 N 3 O 3 )$2H 2 O (125 °C), (3AP) 2 (S 4 F 13 ) exhibits better thermal stability. [37][38][39] The infrared (IR) spectra of (3PC) 2 (Sb 4 F 14 ) and (3AP) 2 (Sb 4 F 13 ) were analysed at room temperature in the wavelength range of 4000-400 cm −1 . Fig.…”

“…Compared to other inorganic–organic hybrid NLO crystals, such as α- and β-(C 4 H 5 N 2 O)(IO 3 )·HIO 3 (120 °C), (C 9 H 14 N)SbCl 4 (122 °C) and KLi(HC 3 N 3 O 3 )·2H 2 O (125 °C), (3AP) 2 (S 4 F 13 ) exhibits better thermal stability. 37–39…”