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Crystal Growth, Structural, Hirshfeld Surface, Computational, Nonlinear Optical and Photoluminescence Properties of Lithium D-isoascorbate Monohydrate Crystal

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Abstract

The lithium D-isoascorbate monohydrate (LDAM) crystal has been grown by the solution growth technique. The lattice parameter of the LDAM crystal was confirmed by X-ray diffraction analysis. The functional groups of the grown crystal were confirmed by Fourier transform infrared(FTIR) and Fourier transform Raman (FT-Raman) spectral analyses. In the dnorm surface, red represents the negative value and blue indicates the positive value. The highest occupied molecular orbital (HOMO) energy is determined to be -5.5306 eV. From the ultraviolet–visible-near-infrared (UV–Vis-NIR) analysis, the grown crystal has no absorption in the entire Vis–NIR region. The density of states (DOS) spectra is used to find out the density states of the molecular interaction. The Mulliken atomic charges vary from 0.5303 to -0.0170. The total electron density is characterised by the molecular electrostatic potential (MEP) surface. The inter- and intramolecular interactions of the LDAM were studied using natural bond orbital (NBO) analysis. The nonlinear behaviour of the grown crystal is confirmed using second harmonic generation (SHG). The photoluminescence(PL) analysis shows that the grown crystal has blue, violet and green emission peaks.

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Authors and Affiliations

  1. Department of Physics, Periyar University Centre for Post Graduate and Research Studies, Dharmapuri, Tamil Nadu, 635 205, India

    R. Sathyanarayanan & M. Selvapandiyan

  2. Department of Physics, Sri Vijay Vidyalaya College of Arts and Science, Dharmapuri, Tamilnadu, 636 807, India

    R. Sathyanarayanan

  3. Department of Physics, Government Arts and Science College, Hosur, Tamilnadu, 635 110, India

    C. Senthilkumar

  4. Centre for Crystal Growth, Department of Physics, SSN College of Engineering, Kalavakkam, Tamilnadu, 603 110, India

    T. Keerthivasan, M. Srinivasan & P. Ramasamy

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RS contributed to conceptualization, methodology, validation, formal analysis, investigation, resources, writing—original draft, writing—original draft, and writing—review & editing; MS contributed to conceptualization, methodology, validation, formal analysis, writing—original draft, writing—review & editing, and supervision; CS contributed to methodology, validation, formal analysis, writing—original draft, and writing—review & editing; T.Keerthivasan contributed to formal analysis and writing—original draft & review; MS contributed to formal analysis and writing—original draft & review; PR contributed to formal analysis and writing—original draft & review.

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Sathyanarayanan, R., Selvapandiyan, M., Senthilkumar, C. et al. Crystal Growth, Structural, Hirshfeld Surface, Computational, Nonlinear Optical and Photoluminescence Properties of Lithium D-isoascorbate Monohydrate Crystal. J Mater Sci: Mater Electron 34, 825 (2023). https://doi.org/10.1007/s10854-023-10222-2

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