Synthesis, characterization, TD-DFT method, and optical properties of novel nanofiber conjugated polymer

The nanofiber polyimine blend [1 H-Pyr+Ben] B thin films were fabricated from pyrrole-2,5-dicarbaldehyde [1 H-Pyr] and benzidine [Ben] by placing a glass substrate in front of the target of an electro spinner. Fourier Transform Infrared Spectroscopy (FTIR), UV-Vis optical properties, and laser photoluminescence PL characterization techniques were used to study [1 H-Pyr+Ben] B films. In addition, time-dependent density functional theory (TD-DFT), optimization via TD-DFTD/Mol 3, and Cambridge Serial Total Energy Bundle (TD-FDT/CASTEP) were used to perform the geometrical study. FTIR spectra from TD-DFT indicate the interaction between two monomers to form blended polyimine nanofiber thin films. The molecular weight of the produced polymer was evaluated using the static light scattering method and the Surface morphology of the synthesized polyimine. In the wavelength range of 190 – 800 nm, the optical properties of [1 H-Pyr+Ben] B were considered. The direct energy band gap was found to be changed from 2.31 eV for [1 H-Pyr+Ben] B to 1.49 eV for the indirect energy band gap. The refractive index n max = 3.07 eV is 1.45 for the nanofiber [1 H-Pyr+Ben] B thin film. The emission peak at λ max = 559.90 nm was figured in the laser photoluminescence spectra of [1 H-Pyr+Ben] B films. The investigated optical energy bandgap nanofiber blend is advantageous for some energy storage and solar cell applications. • [1 H-Pyr+Ben] B nanofiber thin film was fabricated by placing a glass substrate in front of the target of an electro-spinner. • FTIR, UV-Vis optical properties, and laser PL characterization techniques were used to study [1 H-Pyr+Ben] B films. • TD-DFT studies, optimization via TD-DFTD/Mol 3, and TD-FDT/CASTEP were used to perform the geometrical study. • The molecular weight of the produced polymer was evaluated using the static light scattering method. • The direct energy band gap was changed from 2.31 eV for [1 H-Pyr+Ben] B to 1.49 eV for the indirect energy band gap. • The emission peak at λ max = 559.90 nm was figured in the laser photoluminescence spectra of [1 H-Pyr+Ben] B films.