LAUSR

The aim of this work is to search for new molecules with a photovoltaic performance for use in the field of organic solar cells. To achieve this goal, starting from a series of D–A–D bis-dipolar emissive oligoarylfluorenes and derivatives, the acceptor unit (A) is replaced by other different acceptors to improve their electronic optical and photovoltaic properties. The calculations were done using the B3LYP method with the base 6-31G(d,p) to optimize the geometry of the studied molecules and to determine the energies of HOMO, LUMO and band Gap. On the other hand, in order to study the electronic excitation spectra, the TD-B3LYP/6-31G (d,p) were used to calculate the absorption properties (λmax, OS). The results show that the designed molecules proposed here exhibit better performances including lower HOMO energy, a larger absorption range and better theoretical open circuit voltage (VOC). These compounds can be used as potential electron donors in organic solar cells Hetero-junction (BHJ), thanks to their better electronic and optical properties and good photovoltaic PV.