Exploring linear and nonlinear optical behaviour of morpholine p-nitrophenol crystal: Computational and experimental analysis

Abstract

Optically good quality morpholine p-nitrophenol (MPN) crystal was effectively grown from a slow evaporation technique. Unit cell parameters of MPN were estimated by single crystal X-ray diffraction and it crystallizes in the P21/c space group. The existence of several functional groups in MPN is established by FTIR analysis. UV–vis-NIR spectroscopy inspected the lower cut-off wavelength and band gap energy of MPN. A fluorescence spectral analysis of MPN was carried out. Experimental and computational calculations of nonlinear optical activity have been studied. The second harmonic generation of MPN is 1.9 times greater than the reference KDP material. Using the Z-scan approach, the grown crystal's third-order NLO susceptibility (χ3) was determined. The laser damage threshold of MPN crystal is studied and it is estimated as 5.12 GW/cm2. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and molecular tying-up explorations were executed. Ground state enhanced geometry and molecular electrostatic potential (MEP) were analysed.