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 was improved by doping organic dyes. The structural, chemical, optical, mechanical and non-linear optical properties of the dye doped crystals were analyzed with the characterization studies such as powder XRD, FT-IR, UV-Visible and SHG measurements, respectively.
NMR, HOMO and LUMO energies, were performed by time dependent density functional theory (TD-DFT) approach. The Mulliken charge analysis indicates that the nitrogen atoms of the triazole ring and the amino group attached to the ring are the main reactive centers of 3,5-diamino-1,2,4-triazole. And the temperature dependence of the thermodynamic properties of constant pressure (Cp), entropy (S) and enthalpy change (ΔH0→T) for DAT were also determined.
Keywords: GLS crystals, XRD studies, FT-IR studies, SGH measurements and HOMO –LUMO studies.
Title: Significance of HOMO and LUMO Studies on dye doped Glycene Lithium Sulphate (GLS) Crystals for Non-linear Optical Applications
Author: G.Suresh, K. Sambathkumar, P.Kumaresan
International Journal of Mathematics and Physical Sciences Research
ISSN 2348-5736 (Online)
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