Abstract
A novel organic-inorganic hybrid crystal, (C5H12NO)H2PO4 (4-(Hpd)H2PO4), has been synthesized by evaporation method under ambient atmosphere. Based on structure analysis, the compound crystalizes in the polar space group P21 with the parameters a = 8.6074 (6) Å, b = 6.3134 (4) Å and c = 9.0934 (7) Å. By the hydrogen bonds, 4-(Hpd)+ cation and (H2PO4)- anion were aligned to form an alternatively intercalated three-dimensional framework. Physical properties including thermal performance, linear and nonlinear optical characteristics were identified. On the basis of the results, a high and broad transmittance has been exhibited at the ultraviolet region and the optical band gaps is proved about 3.71 eV for 4-(Hpd)H2PO4 crystal. PL presented an obvious emission peak with the position at 450 nm. SHG response has been demonstrated and the intensity is about 0.15 time that of KDP. In particular, First-principle density functional theory (DFT) calculation was performed to get insight into the correlations between optical properties and electronic structure. The results reveal that the interactions of 4-(Hpd)+ cations and (H2PO4)- anions are associated with the high transmittance and SHG.
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