Synthesis, characterization and DFT molecular modeling of doped poly (para-nitroaniline-co-para-toluidine) thin film for optoelectronic devices applications

A novel organic, crystalline and conjugated semiconductor copolymer, the poly (4-nitroaniline-4-toluidine) [DPPNPT] was prepared by oxidative polymerization in acidic medium. Characterization of the poly (4-nitroaniline-4-toluidine) powder was realized by different techniques such as FTIR, UV–Vis, XRD, SEM and optical properties. The spin coating technique was applied to deposit with appropriate adhesion of doped poly (para-nitroaniline-co-para-toluidine) thin film [DPPNPT]TF. The structural properties of resulting doped [DPPNPT]TF was determined by XRD analysis. The optimization of the molecular structure, vibrational spectra and optical properties have been accomplished depends on the density functional theory (DFT) utilizing DMol3 and Cambridge Serial Total Energy Package (CASTEP) program for DPPNPT as the isolated molecule and crystal models. It's very well-referred to the molecule's structure and their contacts. The optical characteristics of UV spectrum of doped [DPPNPT]TF. The optical dispersion of doped [DPPNPT]TF was expressed by single oscillator Wemple–Didomenico (WD) model and followed parameters, (E0), (Ed), (ε∞), (εL), and the ratio (N/m*) were estimated. The morphology of the obtained doped [DPPNPT]TF surface was investigated by SEM. Based on the resulting optical doped [DPPNPT]TF was applied to form optoelectronic devices applications and solar cell. [Display omitted] •Synthesis of copolymer poly (4-nitroaniline-4-toluidine) [DPPNPT].•Poly (4-nitroaniline-4-toluidine) thin film [DPPNPT]TF deposited by spin coating technique.•Characterization of novel [DPPNPT]TF by using FTIR, XRD, SEM and DFT & Gaussian modeling.•The optical properties of UV spectrum of novel [DPPNPT]TF computed and compared with simulated results.•Novel [DPPNPT]TF energy gap is Eg≅1.901eV, which can be used as optical switching, organic photovoltaics and solar cells.