New organic molecular based on Bis-Dipolar Diphenylamino-EndcappedOligo Aryl Fluorene Application for organic solar cells

Abstract In this work, we report on the structural, optical and electronic properties of a series of D-π-A-π-D type bis-dipolar Diphenylamino-Endcappedoligoarylfluorenes, (OF(2)Ar-NPh(2)). These molecules are studied by means of quantum chemical calculations based on density functional theory (DFT) using B3LYP functional with 6-31G(d,p) for all atoms and all states (ground and excited). The study of the geometrical parameters, ground state (p, n) showed that the structures of these molecules are planar. As a result, the electronic properties HOMOs, LUMOs, energy gaps, were determined from the fully optimized structures. The absorption of these molecules were calculated using (TD-DFT)-B3LYP/631G (d,p) method. This fundamental information is a valuable data in designing and making promising materials for optoelectronic applications.