New π-Conjugated Oligomers based on pyrrole and anthracene for Applications in Organic Electronics Devices

Abstract The aim of this work is to study the optoelectronic properties and photovoltaic (PV) of organic material ‎based on anthracene and pyrrole units named Anthracene-Pyrole and noted ANT-PPY; the ‎discussion and interpretation of the obtained results will be devoted to the characterization based on an theoretical analysis (FTIR, UV-vis and PL), using the method DFT level of the B3LYP (Becke three-parameter Lee–Yang–Parr) exchange ‎correlation functional with 6-31G (d, p). Electronic charge distribution and the intramolecular charge ‎transfer (ICT) and electron density difference maps (EDDM) between the excited and ground states ‎of copolymer have been examined through a computational approach with the density functional ‎theory (DFT) and time-dependent-DFT (TD-DFT) and CAM-B3LYP methods. Non-linear optical (NLO) property of the ‎copolymer, the dipole moment, polarizability and first-order hyperpolarizability have been studied and ‎interpreted in this study. The obtained results show that optoelectronic qualities and photovoltaic properties are related (PV) of the copolymer suggest that ‎this copolymer can be a better candidate for used in organic electronic devices that will be ‎mentioned and studied.‎