Study of the structural characteristics, optical properties, and electrical conductivity of doped [P(An-MMa)/ZrO2]TF nanofiber composite using experimental data and TD-DFT/DMol3 computations

Abstract

The powder form of the new nanofiber composite of poly(acrylonitrile-co-methylmethacrylate) (P(An-MMa)) with zirconium dioxide (ZrO2) was synthesized using the sol–gel method and subsequently converted to a thin film [P(An-MMa)/ZrO2]TF via the physical vapor deposition (PVD) technique. Numerous characterization techniques, including Raman spectroscopy, X-ray diffraction (XRD), thermogravimetric analysis (TGA), scanning electron microscopy (SEM), and ultraviolet–visible (UV–Vis) optical spectroscopy, were used to characterize [P(An-MMa)/ZrO2]TF. Additionally, using density functional theory (DFT), optimization via time-dependent density functional theory (TD-DFT/DMol3) and Cambridge Serial Total Energy Bundle (TD-DFT/CASTEP) was developed. The TD-DFT calculations accurately matched the observed XRD and Raman spectra and validated the molecular structure of the examined materials. The average crystallite size of [P(An-MMa)/ZrO2]TF, as determined by XRD calculations, is 171.04 nm. The SEM image depicts a one-dimensional morphological structure made up of tightly packed fibrous nanowires or brushes. The optical properties of the films were determined using optical absorbance spectrophotometric results in the 200–850-nm wavelength range. The optical energy bandgaps computed using Tauc’s equation for [P(An-MMa)/ZrO2]TF are 2.352 and 2.253 eV, respectively, whereas the isolated molecule of the composite [P(An-MMa)/ZrO2]Iso has a bandgap of 2.415 eV as determined by TD-DFT/DMol3. The optical characteristics predicted by CASTEP in TD-DFT are in good agreement with the experimental values. The investigated large optical energy bandgap nanofiber composite is advantageous for some energy storage applications.