The design of push-pull substituted coronene molecules for optoelectronic applications
| dc.authorid | 0000-0002-7543-8379 | tr |
| dc.contributor.author | Üngördü, Ayhan | |
| dc.contributor.author | Demir, Cihan | |
| dc.date.accessioned | 2024-02-28T13:11:05Z | |
| dc.date.available | 2024-02-28T13:11:05Z | |
| dc.date.issued | 01.06.2023 | tr |
| dc.department | Fen Fakültesi | tr |
| dc.description.abstract | The optoelectronic and electronic properties of coronene ([6]circulene) and push-pull coronene molecules were predicted by using different computational chemistry programs. For this aim, the electron/hole reorganization energies, the adiabatic/vertical ionization potentials, the adiabatic/vertical electron affinities, the chemical hardness values, the frontier orbital shapes and energy levels of the coronene and its derivatives were obtained at B3LYP/6-31G(d) level. Then the energies of the studied molecules in S0, S1, and T1 states were calculated at PBE0/TZP level. From the obtained results, the emission values and TADF parameters of the investigated compounds were determined. Based on the theoretically obtained results, it was found that 6ethynyl-coronene and 12ethynyl-coronene molecules can be used as electron transfer materials and 6cyano-coronene and 12cyano-coronene compounds can be utilized as hole transfer materials. Additionally, it was noted that 6NO2-coronene and 12NH2-coronene derivatives can be good candidates for electron blocking materials, while 6NH2-coronene and 12NH2-coronene molecules can be utilized as hole blocking materials. Furthermore, it was emphasized that both 6NH2-coronene and 12NH2-coronene molecules can be good candidates as both electron injection and hole injection materials. Lastly, it was reported that 6ethynyl-coronene and 12cyano-coronene structures can be considered the most suitable candidates for near infrared organic emitting diodes. | tr |
| dc.identifier.endpage | 127631 | tr |
| dc.identifier.scopus | 2-s2.0-85150865336 | en_US |
| dc.identifier.scopusquality | N/A | |
| dc.identifier.startpage | 127631 | tr |
| dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S0254058423003395 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12418/14419 | |
| dc.identifier.volume | 301 | tr |
| dc.identifier.wos | WOS:000966662700001 | en_US |
| dc.identifier.wosquality | Q2 | |
| dc.indekslendigikaynak | Web of Science | en_US |
| dc.indekslendigikaynak | Scopus | en_US |
| dc.language.iso | en | en_US |
| dc.publisher | Elseiver | tr |
| dc.relation.publicationcategory | Uluslararası Hakemli Dergide Makale - Kurum Öğretim Elemanı | tr |
| dc.rights | info:eu-repo/semantics/openAccess | tr |
| dc.subject | Push-pull substituted coronene | tr |
| dc.subject | OLED | tr |
| dc.subject | Computational approach | tr |
| dc.subject | Organic electronic | tr |
| dc.title | The design of push-pull substituted coronene molecules for optoelectronic applications | en_US |
| dc.type | Article | en_US |
