Facile synthesis of single-crystal of o-phenylene diamine dihydrochloride as a polychloride and fabrication of high-performance semiconductor thin film.

Abstract

Single crystals of organic compounds are perfectly suitable for top organic field-effect transistors (OFETs) because of their arranged atomic pressing and smooth surface. Crystals of o-phenylenediamine dihydrochloride polychloride, C H (NH ) ·2HCl ([OPDDH] ) is magnificently synthesized in a highly acidic medium; crystal structure is determined as monoclinic, space group C2/c, with a = 7.324(2), b = 14.497 (5), c = 7.992(3)Å, α = 90, β = 94.04(4) and γ = 90 ( ), V = 846.4(5) Å and Z = 4. The different interactions in the crystal were investigated by Hirshfeld surface analysis. The geometry, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and other active parameters were calculated by density functional theory (DFT) on Material Studio 7.0. Thin film of single crystal was fabricated by spin coating method. The single crystal and its thin film were described by various techniques including UV–Vis–NIR, and single & powder X-ray diffraction. The refractive parameter dispersion and dielectric constants of thin film have been examined by Wemple–DiDomenico and single Sellmeier oscillator models. The optical parameters indicate that the thin film has a comparatively high absorption zone within 2–6 eV of photon energy range. The activation energies (E ) and Urbach energy (E ) values of thin film were found to be 2.01 and 0.378 eV, respectively. The resulting thin film is high performance semiconductor. This bring it to be a good candidate as a solar cell application based on its dispersion parameters and band gap value. 6 4 2 2 a U c o 3