Photophysical properties of electroluminescent molecules based on thiophene and oxadiazole. Computational investigations
In this work, we use the DFT calculation to investigate the photophysical properties of three compound organic light-emitting diodes. These new compounds based on thiophene, oxadiazole, and TPA, whose structure is donor-π-acceptor (D-π-A). To investigate the relationship between the structures and p...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2020-01-01
|
| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715620300461 |
| _version_ | 1828944668908322816 |
|---|---|
| author | Fatima Agda Diae Nebbach Tayeb Abram Mohammed Bouachrine Mustapha Taleb |
| author_facet | Fatima Agda Diae Nebbach Tayeb Abram Mohammed Bouachrine Mustapha Taleb |
| author_sort | Fatima Agda |
| collection | DOAJ |
| description | In this work, we use the DFT calculation to investigate the photophysical properties of three compound organic light-emitting diodes. These new compounds based on thiophene, oxadiazole, and TPA, whose structure is donor-π-acceptor (D-π-A). To investigate the relationship between the structures and properties optic of these electroluminescent materials we optimize the ground state and the excited state to determine the relationship between the geometrical and optical properties. The calculation of ionization potential and electronic affinity shows that the D2 molecule has the lowest value of IP. The molecule D2 has the highest value for λtotal. These results show that the electron transport capacity is less than the hole transport capacity. This calculation shows that the compounds with PA structure own interesting characteristics in terms of IP, AE and reorganization energy. Thus, that these compounds present the best performance for electroluminescence devices. The emission properties show that the compounds can be used as blue and yellow emitters electroluminescent. |
| first_indexed | 2024-12-14T04:37:45Z |
| format | Article |
| id | doaj.art-9f61ef3ea58640c09cc296ea7825ec41 |
| institution | Directory Open Access Journal |
| issn | 2211-7156 |
| language | English |
| last_indexed | 2024-12-14T04:37:45Z |
| publishDate | 2020-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj.art-9f61ef3ea58640c09cc296ea7825ec412022-12-21T23:16:53ZengElsevierResults in Chemistry2211-71562020-01-012100068Photophysical properties of electroluminescent molecules based on thiophene and oxadiazole. Computational investigationsFatima Agda0Diae Nebbach1Tayeb Abram2Mohammed Bouachrine3Mustapha Taleb4(LIEME), Faculty of Sciences Dhar Mahraz, University Sidi Mohammed Ben Abdullah, Fez, Morocco; Corresponding author.Molecular and Computational Chemistry, Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, University Moulay Ismail, Meknes, MoroccoMEM, (LASMAR) Laboratory, ESTM, University Moulay Ismail, Meknes, MoroccoMolecular and Computational Chemistry, Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, University Moulay Ismail, Meknes, Morocco; MEM, (LASMAR) Laboratory, ESTM, University Moulay Ismail, Meknes, Morocco(LIEME), Faculty of Sciences Dhar Mahraz, University Sidi Mohammed Ben Abdullah, Fez, MoroccoIn this work, we use the DFT calculation to investigate the photophysical properties of three compound organic light-emitting diodes. These new compounds based on thiophene, oxadiazole, and TPA, whose structure is donor-π-acceptor (D-π-A). To investigate the relationship between the structures and properties optic of these electroluminescent materials we optimize the ground state and the excited state to determine the relationship between the geometrical and optical properties. The calculation of ionization potential and electronic affinity shows that the D2 molecule has the lowest value of IP. The molecule D2 has the highest value for λtotal. These results show that the electron transport capacity is less than the hole transport capacity. This calculation shows that the compounds with PA structure own interesting characteristics in terms of IP, AE and reorganization energy. Thus, that these compounds present the best performance for electroluminescence devices. The emission properties show that the compounds can be used as blue and yellow emitters electroluminescent.http://www.sciencedirect.com/science/article/pii/S2211715620300461ThiopheneOxadiazoleIPAEThe hole transport |
| spellingShingle | Fatima Agda Diae Nebbach Tayeb Abram Mohammed Bouachrine Mustapha Taleb Photophysical properties of electroluminescent molecules based on thiophene and oxadiazole. Computational investigations Results in Chemistry Thiophene Oxadiazole IP AE The hole transport |
| title | Photophysical properties of electroluminescent molecules based on thiophene and oxadiazole. Computational investigations |
| title_full | Photophysical properties of electroluminescent molecules based on thiophene and oxadiazole. Computational investigations |
| title_fullStr | Photophysical properties of electroluminescent molecules based on thiophene and oxadiazole. Computational investigations |
| title_full_unstemmed | Photophysical properties of electroluminescent molecules based on thiophene and oxadiazole. Computational investigations |
| title_short | Photophysical properties of electroluminescent molecules based on thiophene and oxadiazole. Computational investigations |
| title_sort | photophysical properties of electroluminescent molecules based on thiophene and oxadiazole computational investigations |
| topic | Thiophene Oxadiazole IP AE The hole transport |
| url | http://www.sciencedirect.com/science/article/pii/S2211715620300461 |
| work_keys_str_mv | AT fatimaagda photophysicalpropertiesofelectroluminescentmoleculesbasedonthiopheneandoxadiazolecomputationalinvestigations AT diaenebbach photophysicalpropertiesofelectroluminescentmoleculesbasedonthiopheneandoxadiazolecomputationalinvestigations AT tayebabram photophysicalpropertiesofelectroluminescentmoleculesbasedonthiopheneandoxadiazolecomputationalinvestigations AT mohammedbouachrine photophysicalpropertiesofelectroluminescentmoleculesbasedonthiopheneandoxadiazolecomputationalinvestigations AT mustaphataleb photophysicalpropertiesofelectroluminescentmoleculesbasedonthiopheneandoxadiazolecomputationalinvestigations |