Crystal growth, structural, optical, mechanical characterization and quantum chemical analysis by DFT of an organic nonlinear optical single crystal 4-Hydroxy pyridinium succinate for photonic and optoelectronic devices

Abstract

A new organic nonlinear optical single crystal 4-Hydroxypyridinium Succinate was synthesized and grown successfully by slow evaporation method using methanol as solvent at ambient temperature. Single crystal X –ray diffraction studies on the grown crystal reveals that 4HPS crystallizes into orthorhombic structure with the non-centrosymmetric space group (Pna21). In structural point of view, the 4-Hydroxypyridinium cation is bonded to the hydrogen succinate anion by direct electron conjugation through nitrogen atom. In addition, the UV visible transmittance spectrum implies that the crystal has high transparency domain in the entire UV visible region with a lower cut-off wavelength of 286 nm. The various functional groups present in the crystal and their frequency assignments are derived from FTIR spectral analysis. The Photoluminescence spectrum brings forth that the grown crystal has violet emission property. The microhardness measurements testify that the crystal belongs to soft material category with reasonable hardness parameters. The compound was found to be thermally stable up to 188 °C without any weight loss from the TGA and DTG traces. The detailed quantum chemical calculation done by density functional theory (DFT) indicates the Homo –Lumo energy gap of the molecule is 3. 956 eV and 4. 289 eV for α and β wave functions respectively. The Laser induced damage threshold of the crystal investigated using Nd: YAG laser of 1064 nm radiation was found to be 21. 93 Gw/cm2. The second harmonic generation efficiency of the 4HPS crystal was confirmed by the emission of green light under Kurtz and Perry powder test.