University Sultan Moulay Slimane, Morocco
Title: DFT theoretical study and electronic properties study of organic semiconductor molecules based on terphenyl for organic photovoltaic and solar cell applications.
Siham Lakrikh is a PhD student at the Sustainable Development Laboratory-University Sultan Moulay Slimane, Beni Mellal, Morocco. In addition she had a master’s degree on Chemoinformatics and Advanced Spectroscopic Analyzes. Her research focuses experimental and theoretical study (Gaussian software QSAR method) therapeutic molecules and that under the supervision of Dr. Ahmed Jouiati.The thesis evokes the synthesis of molecules for therapeutic purposes, but the experimental path is long and expensive. The aim of this thesis is to associate the theoretical approaches through the Gaussian software and QSAR method, to search for target molecules whose Biological Activity could be interesting, then use the Molecular docking method, method specifically developed to study the interactions between a protein and a substrate or the molecular system, as well as the base in silico screening.
In this work, we report a theoretical study by using the DFT method on organic semiconductor molecules 4,4’’-bis(diphenylamino)-1,1':3’,1’’-terphenyl-5'-carboxylic acid (TPA) and 4,4’’-di-9H-carbazol-9-yl-1,1':3’,1’’-terphenyl-5'-carboxylic acid (CAR). These molecules were synthesized and characterized in our previous practical work. Some of their important parameters such as HOMO, LUMO, band gap energy levels etc. have been calculated by DFT method and compared with those ones experimentally obtained in the previous work . Comparison of the parameters of these materials would be helpful to explore other electronic and spectroscopic proprieties for further studies.