The most research in new pi-conjugated molecules with specific applications has become one of the interesting topics of the fields of chemical physics and materials science. The low band gap for these materials is one parameter influencing to enhancing the quality of device of the solar cells, so the control of this parameter for these materials is interesting. The knowledge the relationship between the electronic properties and molecular structure for these materials is very important to explore their suitability in electroluminescent devices. A theoretical study by using the DFT/6-31G (d) of several conjugated aromatic compounds based on 6-mono-substituted and 3.6-disubstituted acridines has been made in this work. The main objective is first to predict the HOMO, LUMO, Gap and energy Voc (open circuit voltage) and then to study the possibility of application of these materials in the field of organic solar cells. The obtained values of the energy (Egap) range from 3.483 eV to 3.565 eV and those of the opencircuit voltage (Voc) range from 3.183 eV to 3.791 eV. The results show that the studied molecules can be used as BHJ solar cell and as sensitizers because the electron injection process from the molecule to the conduction band of fullerene derivative [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) is possible.
