Electronic, NLO, computational and interaction analyses of DAPVMPTFB crystals for electro-optics and electronic industrial utilities

Abstract

2-{2-(4-Diethylamino-phenyl)-vinyl}-1-methyl-pyridinium-tetrafluoroborate(DAPVMPTFB) organic non linear optical (NLO) crystals are grown by slow evaporation method and analyzed for XRD, carbon hydrogen nitrogen sulphur and oxygen (CHNSO) analyzer, computational, influx and dielectric studies. X-ray diffraction (XRD) analysis demonstrated the lattice parameters (a-7.8969 Å, b-20.4867 Å, c-11.1989 Å, α = γ as 90° and β as 92.407°). The chemical formula of the as-synthesized crystal is C18H23BF4N2. The presences of elements are identified theoretically and experimentally. The surface roughness of as-prepared crystal was studied by atomic force microscopy (AFM) image analysis. The NLO is 1.15 times higher than the referenced KDP specimen due to strong H atoms of 23 in the specimen. The macro influx for filters is 4.7371 µm; the structural parameters, as well as energy, interactions and Halosian with dotted effect, molecular potential, interactions, internal in addition to the external fields, shape indexing; curvedness; fragmented patching; finger print region by computational based Hirshfeld analysis (HFA), are well portrayed using the software. The dielectric utility is mainly for industries in manufacturing semiconductors. The Oak Ridge Thermal Ellipsoid Plot (ORTEP) diagram portrays the grown crystalline structural portrayal as well as the supercell effect for special volume unit cells by software.