Abstract
The organic materials have a significant role in optoelectronic materials, due to their distinct characteristics of structural flexibility and high nonlinear conversion efficiency. In this work, 4-bromanilinium hydrogen phthalate (BAP) single crystal was grown by a slow evaporation method, and their physicochemical properties are explored through the experimental and theoretical way. The structural characteristics are studied with X-ray diffraction and FTIR analysis. The optical window of the grown crystal is 305–1100 nm, and the corresponding bandgap value is 4.06 eV. The decomposition and melting point of the crystal is 163 °C confirmed from the thermal analysis. The charge transfer, reactivity sites and molecular energies are calculated from the NBO and frontier molecular orbital analysis. The miscellaneous intermolecular interactions are quantitatively interpreted by Hirshfeld surface analysis. The dipole moment, polarizability and first-order polarizabilities are estimated from density functional theory. The second harmonic efficiency of the material is 1.48 times higher than of KDP. The results expressed that title crystal is a significant candidate for optoelectronic applications.
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