Fabrication, characterization and optical properties of poly(p-phenylenediamine- co–o-aminophenol) nanostructure thin film

Poly(p-phenylenediamine- co–o-aminophenol) nanostructure thin film [PpPDoAP] TF was synthesized and prepared as a thin film with ≅ 100 ± 2 nm using the spin-coating method. Different characterization techniques for [PpPDoAP] TF like FTIR, UV–Vis spectroscopy, and optical properties have been studied. The resulted x-ray diffraction (XRD) and scanning electron microscope (SEM) data have been employed to study interface composites. Density function theory (DFT) was used for optimization by DMol 3 and CASTEP. Spectroscopic and structural characteristics for the thin film have confirmed the chemical composition and XRD observations revealed the same crystal structure. Combined between experimental and TDD-DFT data, the average crystallite size and composite interface are 71.87 nm and orthorhombic symmetry ( a = 7.38(2); b = 18.09(6); c = 26.09(4) Å and α = β = γ = 90°) with space group (P mcn ) for the thin film. It is found that the calculated energy gap by DFT and experimental method are 2.523 and 2.504 eV, respectively. The electronic transition of [PpPDoAP] TF has direct allowed transition. Besides, the optoelectrical parameters have been calculated for the film like n ( λ ), k ( λ ), dielectric constant, and optical conductivity. CASTEP simulated values are consistent with the experimental values for optical parameters of [PpPDoAP] TF . The fabricated thin film can be used as a candidate material for optoelectronic devices and solar cells. Graphic abstract