DFT and TD-DFT modeling of new carbazole-based oligomers for optoelectronic devices

In this paper, news donor-Acceptor (D-A) structures involving carbazole as electron donor units and furan, aniline and hydroquinone as electron acceptors has been theoretically studied using the density functional theory (DFT) with the hybrid B3LYP exchange correlation function and the 6-31G (d) basis set. Thus, structural parameters, electronic properties, HOMO-LUMO gaps, Molecular orbital densities, Ionization Potential (IPs), Electronic Affinities (EAs) are theoretically predicted. However, the charge transfer process between the carbazole/bicarbazole electron donor unit and the electron acceptor one is supported by analyzing the optical absorption spectra of the obtained compounds and the localization of occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO).