Synthesis, optimized geometry, optical, electronic, electrical, stability and Z scan analysis of tetra-aqua-bis (p-toluene Sulphonate)-Calcium (PTC) single crystal

Abstract

The tetra-aqua-bis (p-toluene sulphonate)-calcium (PTC) single crystals are prepared by slow evaporation technique and the triclinic system with centrosymmetric space group (P1) is corroborated by single-crystal X-ray diffraction analysis. Optimized molecular geometry inferred that the overall structure of PTC comprises a hydrogen bonded network. The most abundant H⋯H interaction (44.2%) in PTC influences the stabilization of the packing in the crystal structure. The presence of water molecules, CH3 and SO3 groups in grown crystals are manifested by FTIR vibrational analysis. The high optical activity of PTC was ensured by the linear optical parameters such as bandgap energy, refractive index, extinction coefficient, optical conductivity, electrical conductivity and Urbach energy. The excitation and emission behavior of PTC was obtained by photoluminescence analysis. The high thermal stability of PTC is lucubrated by thermal analysis. The dielectric constant and dielectric loss of the material was analyzed for various frequencies and an increase in DC conductivity of PTC suggests the semiconducting behavior of the material while heating. The work hardening coefficient and the other mechanical parameters were quantified using mechanical analysis. The remarkable thermal and mechanical stability suggests the specific application of PTC in device fabrications. The self-defocusing effect of PTC was studied by Z Scan analysis.