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

Autor: Rchid Kacimi, M. Chemek, M. Bourass, T. Toupance, C. Samaher, M. N. Bennani, K. Alimi, L Bejjit, M. Bouachrine
Rok vydání: 2022
Popis: 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.‎
Databáze: OpenAIRE