Combined experimental and theoretical study, characterization, and nonlinear optical properties of doped-poly (p-nitroaniline -co- o-aminophenol) thin films

Abstract Hydrochloric acid doped poly (p-nitroaniline -co- o-aminophenol) [PpNAoAP] is synthesized via oxidative polymerization method using ferric chloride as an initiator and PEG200 as a soft template. By using PVD technique, the resulting doped [PpNAoAP]TF thin film was fabricated by evaporation of a thin layer (thickness ≈ 200 ± 5 nm) on a freshly cleaved mica substrate at a low deposition rate. Different techniques including FT-IR, 1HNMR, XRD, and SEM were used to characterize the resulting copolymer thin film. CATSTEP and DMol3 techniques were used to optimize the samples using DFT program. The optical constant values for the resulted [PpNAoAP]TF films are measured and comparable with experimental and CATSTEP processes. The computed structure and optical properties resulted from CATSTEP method are in good agreement with the obtained experimental data. The combined experimental of thin films and computed theoretical data of isolated molecules of [PpNAoAP]TF produce a promising outcome to be a good candidate for optoelectronic devices and polymer-solar cell applications.