| Autor: |
Rchid Kacimi, M. Chemek, M. Bourass, T. Toupance, C. Samaher, M. N. Bennani, K. Alimi, L Bejjit, M. Bouachrine |
| Rok vydání: |
2022 |
| DOI: |
10.21203/rs.3.rs-1956040/v1 |
| 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 |
| Externí odkaz: |
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