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Growth, solvent effect, optical and electrical properties of sodium 4-hydroxybenzenesulfonate dihydrate

100%

Zahid M. I. , Malarkodi A. , Sreenarayanan M. , Meera K. , Joseph Wilson K. S. , Mohan Kumar R.

tom Vol. 37, No. 2

158--165

Single crystal of sodium 4-hydroxybenzenesulfonate dihydrate (Na-4-HBS) was grown from an aqueous solution by slow evaporation method. Powder X-ray diffraction study was carried out to identify the lattice parameters of the crystal. FT-IR spectral analysis confirmed the existence of various functional groups in the compound. The optical transmittance, cut-off wavelength and band gap energy were estimated from the UV-Vis studies. Photoluminescence studies revealed the transition mechanism by optical excitation. The variation of dielectric properties and AC conductivity of the grown crystal with frequency was studied at different temperatures. Measurements of mechanical properties of Na-4-HBS were carried out to find the hardness of the material. The laser induced surface damage threshold and relative second harmonic generation nonlinear optical properties of the grown crystal were studied using Q-switched Nd:YAG laser.

Growth, spectral, density functional theory (DFT) and Hirshfeld surface analysis on 4-aminopyridinium adipate monohydrate nonlinear optical single crystal

75%

Vasanthakumari R. , Nirmala W. , Santhakumari R. , Meenakshi R. , Sinthiya A.

Materials Science Poland

2018

tom Vol. 36, No. 2

177--184

4-aminopyridinium adipate monohydrate (4APA) was grown by slow evaporation solution growth technique. The functional groups in the grown crystal were identified from FT-IR spectral evaluation. The optical properties together with transmittance of the grown crystal were obtained from UV-Vis spectroscopic study. The mechanical and thermal properties of the grown crystal were studied using Vickers microhardness and TGA/DTA analyses, respectively. Microhardness test revealed that 4-aminopyridinium adipate monohydrate crystal is a soft category material. The density functional method (DFT) was performed using B3LYP with the 6-311G (d,p) basis set. The electronic charge distribution, reactivity of the molecules and the molecular electrostatic potential (MEP) of the grown crystal were analyzed using the B3LYP method. The intermolecular interactions that exist in the crystal structure of the 4APA have also been investigated by Hirshfeld surface analysis. The nonlinear optical properties of the 4APA crystal were confirmed by Kurtz-Perry technique.