Combined experimental and DFT-TDDFT computational studies of doped [PoDA+PpT/ZrO2]C nanofiber composites and its applications

Abstract

[Poly(o-phenylenediamine)+poly(p-toluidine)/Zirconium oxide nanoparticles] nanofiber composites thin film [PoDA + PpT/ZrO2]C is fabricated by using oxidative polymerization method at pH~0.65/anhydrous FeCl3. In PEG200 as a soft template, the copolymerization process is performed at 25 °C. The nanofiber composite [PoDA + PpT/ZrO2]C thin film is studied using various methods, including FT-IR, 1HNMR, XRD, SEM, TEM, and AFM techniques. [PoDA + PpT/ZrO2]C thin films with a thickness of 200 ± 5 nm are manufactured by PVD technique at a low deposition rate with basic pressure of the chamber was 5 × 10−5 mbar. The thin film's surface roughness is measured by calculating the roughness parameters, calculated by studying the topography scans using AFM. The optical constants and optical conductivity for [PoDA + PpT/ZrO2]C nanofiber composites are computed and compared by using experiment and CATSTEP. The structural and optical characteristics of the simulated [PoDA + PpT/ZrO2]C nanofiber composites as single isolated molecules are in a good agreement with the experimental study. DC-electrical characteristics of these fabricated thin films were applied to indicates the [ZrO2]NPs nanofibers could be attached to promote electrical conduction, where the form of the nanofibers permitted the desired routes to be constant. The fiber nanocomposite thin films present a promising result to be a good candidate for polymer solar cell applications.