Experimental and theoretical approaches of nonlinear optical active 4-aminopyridinium hydrogen maleate single crystal for laser assisted opto-electronic applications

• Published in: Journal of crystal growth 2022-07, Vol.589, p.126686, Article 126686
• Main Authors: David Willington, T., Sindhusha, S., Joema, S.E., Marshan Robert, H.
• Format: Article
• Language: English
• Subjects: A1. Characterization; A1. Crystal structure; A2. Single crystal growth; B2. Nonlinear optic materials; Chemical synthesis; Computation; Crystal structure; Differential thermal analysis; Hydrogen; Hydrogen bonding; Hydrogen bonds; Laser damage; Lasers; Microhardness; Nonlinear optics; Optical activity; Optoelectronic devices; Parameters; Radiation damage; Second harmonic generation; Single crystals; Spectrum analysis; Stability analysis; Vibration mode; Yield point
• ISSN: 0022-0248; 1873-5002
• DOI: 10.1016/j.jcrysgro.2022.126686

•4APHM was grown into single crystal by slow evaporation technique.•Characterized by SXRD, FTIR, UV–Visible and non linear optical analysis.•Theoretical NLO calculations were evaluated using DFT calculations.•Grown material possesses second order optical nonlinearity. The optical nonlinear 4-aminopyridinium hydrogen maleate (4APHM) single crystal synthesized by slow evaporation technique crystallizes in monoclinic crystal system with noncentrosymmetric frame work and the experimental structural parameters are compared with the computed values by Gaussian ’09 software. Theoretical interpretations of the structural stabilization by hydrogen bonds are investigated by natural bond orbital analysis. The nature of charges of atoms present in the molecule is investigated by natural population analysis in which the high positive and high negative values of O1, O3 and H6 indicates the presence of intramolecular hydrogen bonding. The fundamental vibrational modes and the active sites present in the molecule are investigated by FTIR and Raman spectral analysis. The synthesized material has excellent thermal, mechanical and laser irradiation stability investigated by TG/DTA, microhardness and laser damage threshold analysis. UV–visible spectral analysis interprets the high transmittance window of the synthesized 4APHM molecule. The nonlinear optical parameters were theoretically investigated and the first order hyperpolarizability computed was greater than the reference NLO standard and the second harmonic generation efficiency experimentally calculated by Kurtz Perry powder technique has been compared with the standard KDP and it manifests the materials nonlinear optical activity to be utilized in opto-electronic device fabrication techniques.