Investigation on growth, Hirshfeld surface, optical, thermal and topological properties of nonlinear optical p-nitrophenol single crystal

The organic p-nitrophenol (4NP) bulk crystal was harvested through the slow evaporation solution growth method. The ingot underwent various characterizations to assess its suitability for device fabrication. The structural parameters of the ingot mentioned above were assessed by powder X-ray diffraction (PXRD) using Rietveld refinement. The optical characteristics of the 4NP crystal were investigated using UV–Vis spectroscopy, photoluminescence (PL) and time-resolved photoluminescence (TRPL) techniques. The UV–Vis spectrum analysis of the 4NP crystal reveals a lower cutoff wavelength of 451 nm with a band gap of 3.148 eV. From the transmittance data, various optical constants were computed. The optical conductivity (σ) of the 4NP crystal at a wavelength of 568 nm was found to be 1.950 × 1010 s−1. The photoluminescence (PL) analysis indicated a significant emission peak at 390 nm which is associated with the violet region of the electromagnetic spectrum, while the average lifetime was determined using time-resolved photoluminescence (TRPL). The thermal stability of the compound was studied by thermogravimetric analysis and examination of differential thermal curves. The TG/DTA analysis shows that the titled material is stable up to 132 °C. The chemical structure of 4NP crystal was optimized and wavefunction analysis was performed using Gaussian09W. The software programs Multiwfn and VMD 9.1 are utilized to visualize “LOL, RDG, ELF and Inter and Intramolecular relationship”. The Hirshfeld analysis was carried out through Crystalexplorer.