L-argininium methanesulfonate: experimental and theoretical insights into structural, thermal, and nonlinear optical properties
摘要
Organic single crystals have emerged as promising materials in the field of material science owing to their exceptional nonlinear optical (NLO) properties. In this study, L-argininium methanesulfonate (LAMS) was successfully grown as a large-sized single crystal by using the slow evaporation solution growth technique. SCXRD results revealed that the compound belongs to the hexagonal crystal system with the non-centrosymmetric P6522 space group. PXRD was also performed to confirm the phase purity and bulk crystallinity of the grown single crystal. Further, Hirshfeld surface analysis, along with analysis of 2D fingerprint plots and energy framework calculations, was carried out via Crystal explorer software. UV–Vis–NIR spectroscopy showed a lower cut-off wavelength of 236 nm and an optical energy bandgap of 5.25 eV. Through photoluminescence studies, emission peaks at 455.78 and 572.11 nm, respectively, established the crystal’s suitability for optoelectronic applications. The thermal behavior of the material was also examined through TGA, DTG, DSC analyses, which demonstrated the stability up to 230.97 °C. Computational studies using DFT were also performed providing insights into structural optimization, frontier molecular orbitals, electronic transitions and NLO properties. Nonlinear absorption coefficient (β) was also experimentally examined using Z-scan technique. The holistic overview of the aforementioned results illustrates the potential for advanced nonlinear optical applications.