Document Type: Regular Article
ESTM University Moulay Ismail
The research in new organic π-conjugated molecules with specific properties has become one of the most interesting topics in fields of materials chemistry. These materials are promising for optoelectronic device technology such as solar cells. On the other hand, the use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. The Control of this parameter is essential to predict and study the electronic parameters for possible applications in optoelectronics. In this work, quantum chemical investigations have been performed to explore the optical and electronic properties of two compounds based on carbazole. Firstly, we have determined the effect of grafting the Fluorine atoms on their opto-electronic and physico-chemical properties. In addition to the solubility in the polar solvents and the modification in geometric parameters, the substitution of Fluorine destabilize the HOMO and LUMO levels, decreases the band gap energy and raises conjugation length. Electronic, optical and photovoltaic properties have been reported in order to predict the BHJ solar cell device efficiency for studied compounds.