Significance of HOMO and LUMO studies on dye doped glycene lithium sulphate (GLS) crystals for non-linear optical applications

Abstract

The ideal material that could have potential applications in non-linear optical (NLO) devices should possess the combination of large non-linear figure of merit for frequency conversion, high laser damage threshold, fast optical response time, wide phase matchable angle, architectural flexibility for molecular design and morphology, optical transparency and high mechanical strength. The stability of glycene lithium sulphate (GLS) single crystal has been improved by doping organic dyes. The structural, chemical, optical, mechanical and non-linear optical properties of the dye doped crystals have been analyzed with the characterization studies such as powder XRD, FT-IR, UV-Visible and SHG measurements, respectively. NMR, HOMO and LUMO energies have been performed by time dependent density functional theory (TD-DFT) approach. The Mulliken charge analysis indicates that the sulphur atoms of the benzene ring and the OH group attached to the ring are the main reactive centers of glycene lithium sulphate. And the temperature dependence of the thermodynamic properties of constant pressure (C_p), entropy (S) and enthalpy change (ΔH0→T) for glycene lithium sulphate have also been determined.