Synthesis, growth and characterization of nonlinear optical crystal: propylenediamine picrate (PDP) single crystals

• Published in: Journal of materials science. Materials in electronics 2024-09, Vol.35 (25), p.1693, Article 1693
• Main Authors: Raja, R., Seshadri, S., Santhanam, V.
• Format: Article
• Language: English
• Subjects: Characterization and Evaluation of Materials; Chemistry and Materials Science; Crystal growth; Crystal structure; Crystallography; Density functional theory; Diamond pyramid hardness; Dielectric properties; Differential thermal analysis; Fields (mathematics); Functional groups; Materials Science; Molecular orbitals; Molecular structure; Nonlinear optics; Optical and Electronic Materials; Optical properties; Optoelectronics; Single crystals; Theoretical density; Thermal stability
• ISSN: 0957-4522; 1573-482X
• DOI: 10.1007/s10854-024-13438-y

In this study, slow evaporation technique is used for the growth of organic single crystal of Propylenediamine Picrate (PDP) and this research investigates crystallographic, experimental, and theoretical density functional theory (DFT) of PDP. The crystal structure was found from single-crystal XRD analysis. Spectral analyses, including UV–Vis and FTIR spectroscopy, revealed a bandgap energy of 3.505 eV and identified key functional groups. The SHG efficiency of the crystal is measured to study the NLO property of the crystal. The (SHG) efficiency was measured as 0.53 that of KDP, confirming the nonlinear optical (NLO) properties. Thermal stability was evaluated using TG/DTA, and the crystal’s mechanical hardness was measured as 2.753 via Vickers microhardness testing. Dielectric properties, including loss, permittivity, and AC conductivity, were examined at varying temperatures. The first-order hyperpolarizability (β0) and related properties (β, α0, and Δα) of PDP is calculated usingB3LYP/6-31G (d,p) method on the finite field approach. The study reveals that the transfer of charge occurs within these molecules through the analysis of the molecular structure of PDP, performed using the molecular electrostatic potential (MESP) and calculated HOMO and LUMO energies. The study confirms PDP’s potential in optoelectronic applications.