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Please cite this article as: T. Mestiri, M. Chemek, J. Rouabeh, K. Alimi, DFT and TD-DFT modeling of new carbazole-based oligomers for optoelectronic devices, Computational Condensed Matter (2015), AbstractIn 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).

Benzo[1,2-b:5-B']dithiophene (BDT)-based small molecules with acceptor-donor-acceptor (A-D-A) structure were designed based on the experimental system BDTT-S-TR (1) for use as potential donor materials for organic photovoltaic (OPV) devices. Their geometry structures, electronic properties and other key parameters related to OPVs such as absorption spectra, energetic driving forces for the 2-4/PC 70 BM heterojunctions are ~10 4 times higher than that of the 1/PC 70 BM. From these predictions, we reached our purpose to provide rational design of three novel molecules that will be more promising candidates for high-efficiency SMs OPVs materials.