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Growth, structural, physical and computational perspectives of trans-4-hydroxy-l-proline: a promising organic nonlinear optical material with large laser-induced damage threshold

In this work, a systematic study of an organic nonlinear optical (NLO) material, trans-4-hydroxy-l-proline (THP), C5H9NO3 is reported. An optical quality single crystals of THP have been successfully grown by using slow evaporation solution growth technique (SEST). The single crystal x-ray diffraction (SXRD) analysis reveals that grown crystal belongs to the orthorhombic system with non-centrosymmetric space group (NCS), P212121. Powder x-ray diffraction (PXRD) analysis shows relatively a good crystalline nature. The molecular structure of THP was recognized by NMR (1H and 13C) studies and its vibrational modes were confirmed by FTIR and FT-Raman vibrational studies. UV–Vis–NIR spectrum of grown crystal shows high optical transparency in the visible and near-IR region with low near-UV cut-off wavelength at 218 nm. Photoluminescence study confirms ultraviolet wavelength emission of THP crystal. The second harmonic generation (SHG) efficiency of grown crystal is 1.6 times greater with respect to standard potassium dihydrogen phosphate (KDP). Nonlinear refractive index (n2) and nonlinear absorption coefficient (β) were determined using the Z-scan technique. The title compound owns high thermal stability of 294 °C and specific heat capacity (CP) of 1.21 J g−1 K−1 at 300 K and 11.33 J g−1 K−1 at 539 K (melting point). The laser-induced damage threshold (LDT) value of grown crystal was measured as 7.25 GW cm−2. The crystal growth mechanism and defects of grown crystal were studied by chemical etching technique. Mechanical strength was extensively studied by Vickers microhardness test and crystal void percentage analysis. Moreover, density functional theory (DFT) studies were carried out to probe the Mulliken charge distribution, frontier molecular orbitals (FMOs) and first order hyperpolarizability (β) of the optimized molecular structure to get a better insight of the molecular properties. These characterization results endorse that grown THP crystal as a suitable candidate for NLO applications with large LDT.