Complementary study based on DFT to describe the structure and properties relationship of diblock copolymer based on PVK and PPV

The structure-properties relationships of copolymer involving N-vinylcarbazole (PVK) and poly (p-phenylene-vinylene) (PPV) blocks, denoted PVK–PPV, was investigated by calculations based on density functional theory (DFT) and completed by experimental analyses. Thus, vibrational, optical and emission spectra of model compound have been simulated and compared to the experiments observations published recently. Ionization potentials (IPs), electron affinities (EAs) and energy gaps were determined. Furthermore, quantum yields, radiative and nonradiative exciton lifetime was highlighted.