Studies on structural, optical, homo-lumo and mechanical properties of piperazinium p-hydroxybenzoate monohydrate single crystal for nonlinear optical applications

An organic single crystal of piperazinium p-hydroxybenzoate monohydrate (PPH) was grown by solution growth technique. It belongs to monoclinic system with space group P2(1)/c. Density functional theory (DFT) computations were used by B3LYP/6-311 + +G (d,P) basis set to optimize molecular geometry and HOMO-LUMO energies. The infrared spectrum confirms the functional groups present in the grown crystal. The UV-Visible, PL and Thermal studies were also analyzed. Hardness property was measured by Vicker's microhardness tester. The chemical etching studies confirms that PPH crystal possesses a layer growth pattern. Second harmonic generation efficiency of PPH crystal has 1.5 times larger than KDP crystal.