Combined Experimental and DFT-TDDFT Characterization Studies of Crystalline Mesoporous-Assembled [ZrO2]NPs and [DPPP + Gly/ZrO2]C Nanocomposite Thin Film

Abstract

[(Z)-2-((1,3-bis(diphenyl phosphaneyl) propylidene) amino) acetic acid/Zirconium oxide nanoparticles] composites thin film [DPPP + Gly/ZrO2]C is synthesized by utilizing physical vapor deposition (PVD) with a speed rate of 2000 rpm/30 s. The optimization of the samples was performed using density functional theory (DFT) by DMol3 and Cambridge Serial Total Energy Package (CASTEP) program. The [DPPP + Gly/ZrO2]C nanocomposite thin film is examined by different techniques including scanning electron microscope (SEM), X-ray diffraction (XRD), proton nuclear magnetic resonance (1HNMR), and Fourier transform infrared (FT-IR). The [DPPP + Gly/ZrO2]C nanocomposite thin film with the thickness (150 ± 5 nm) is fabricated at optimization conditions. The optical constants (refractive index, $$n\left(\lambda \right)$$ , extinction coefficient, $$k\left(\lambda \right)$$ , dielectric constants ( $${\epsilon }_{1}\left(\lambda \right)$$ and $${\epsilon }_{2}\left(\lambda \right)$$ ) and optical conductivity ( $${\sigma }_{1}\left(\lambda \right)$$ and $${\sigma }_{2}\left(\lambda \right)$$ )) for [DPPP + Gly/ZrO2]C nanocomposite thin film are computed and compared by using experiment and CATSTEP methods. The optical properties of simulated FTIR, XRD, and CATSTEP of the considered fiber nanocomposites are in somewhat compatible with the experimental study. The nano nanocomposite thin films present a promising result to be a good candidate for optoelectronics and solar cell applications.