Novel synthesis, structure characterization, DFT and investigation of the optical properties of diphenylphosphine compound/zinc oxide [DPPB+ZnO]C nanocomposite thin film

Abstract

ABSTRACT A novel synthesis of 1-(diphenylphosphanyl)-2-((diphenylphosphanyl)methyl)-3-methylbut-2-en-1-one nanostructure thin film [DPPB]TF was doped with zinc oxide nanoparticles [ZnO]NPs to study the optical properties of [DPPB+ZnO]C nanocomposite films. Different characterization techniques for [DPPB+ZnO]C such as FTIR, XRD, SEM, TEM, UV-Vis and optical properties were used. SEM showed a good dispersion of zinc oxide nanoparticles [ZnO]NPs on [DPPB]TF film surface. The dielectric constant and optical conductivity properties increased and demonstrated wave-like performance with increasing [ZnO]NPs ratio at hν range of 0.7–5.0 eV. Zinc content [ZnO]NPs increases led to the formation of a wide variety of 3D-semiconductor networks within the [DPPBI]TF film matrix, which increases optical conductivity. The optimization process was carried out utilizing DFT via two methods: CASTEP and DMol3. Application of Tauc’s equation and the single oscillator Wemple–Didomenico model on nanocomposite thin films (Experimental application). There is a decrease in () values after the formation of nanocomposite thin film with [ZnO]NPs, indicating that () increases upon nanocomposite formation with [ZnO]NPs. The simulated FTIR, XRD, and optical properties by Gaussian software and CATSTEP are in significant agreement with the experimental study. The novel synthesized [DPPB+ZnO]C nanocomposite thin film provides a good candidate for organic/inorganic heterojunction diode and solar cell applications.