Physical structure, TD-DFT computations, and optical properties of hybrid nanocomposite thin film as optoelectronic devices

HCl doped-copolymer of ortho phenylene diamine and meta phenylene diamine was prepared by using oxidative polymerization method with ferric chloride as an oxidizing agent in the existence of sodium dedocyl sulphate as a soft template. The microporous structure thin films of hybrid copolymer/ZrO2 nanocomposite [copolymer/ZrO2]C were fabricated using a physical vapor deposition (PVD) method. The effect of addition of zirconium oxide nanoparticles [ZrO2]Ps on the physical properties of the copolymer was discussed in the light of crystallinity and optical properties. The average crystallite size of [ZrO2]Ps is around 40 nm. The copolymer showed an absorbance of 1.18 at the wavelength (k) 374 nm, which increased to 1.26 at k = 440 nm after glycine addition, also increased to 1.53 at k = 486 nm after [ZrO2]Ps loading. Also, the significant changes in the absorption index and indirect/direct bandgap of the copolymer have been detected. The materials Studio 7.0 program on TDDFT/DMol3 was used to optimize the molecular structure and perform the frequency calculations for the crystal models and isolated molecules. The DFT-Gaussian09W-vibration values are quite similar to the experimental data either in the structure or in the optical properties. The improvements in optical properties were achieved and revealed the possibility of using the hybrid nanocomposite films in the polymers solar cell application. (c) 2022 The Korean Society of Industrial and Engineering Chemistry. Published by Elsevier B.V. All rights reserved.

Automated summary

In this study, a HCl-doped copolymer of ortho phenylene diamine and meta phenylene diamine was prepared, and microporous structure thin films of hybrid copolymer/ZrO2 nanocomposite were fabricated. The addition of zirconium oxide nanoparticles improved the crystallinity and optical properties of the copolymer. Molecular structure optimization and frequency calculations were performed using computational models, showing good agreement with experimental data. The findings suggest the potential use of hybrid nanocomposite films in polymer solar cell applications.