Theoretical Rationalization of the Singlet-Triplet Gap in OLEDs Materials: Impact of Charge-Transfer Character
| dc.rights.license | open | |
| hal.structure.identifier | Departamento de Quımica Fısica [Alicante] | |
| dc.contributor.author | MORAL, Monica | |
| hal.structure.identifier | Dipartimento di Chimica Industriale ‘‘Toso Montanari’’ | |
| hal.structure.identifier | Laboratoire de Chimie des Polymères Organiques [LCPO] | |
| hal.structure.identifier | Team 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies | |
| dc.contributor.author | MUCCIOLI, Luca | |
| hal.structure.identifier | Samsung Adv Inst Technol, S. Korea | |
| dc.contributor.author | SON, Wonjoon | |
| hal.structure.identifier | Univ Mons, Lab Chem Novel Mat, Belgium | |
| dc.contributor.author | OLIVIER, Yoann | |
| hal.structure.identifier | Departamento de Quımica Fısica [Alicante] | |
| dc.contributor.author | SANCHO-GARCIA, Juan-Carlos | |
| dc.date.accessioned | 2020 | |
| dc.date.available | 2020 | |
| dc.date.created | 2015 | |
| dc.date.issued | 2015 | |
| dc.identifier.issn | 1549-9618 | |
| dc.identifier.uri | https://oskar-bordeaux.fr/handle/20.500.12278/20163 | |
| dc.description.abstractEn | New materials for OLED applications with low singlet-triplet energy splitting have been recently synthesized in order to allow for the conversion of triplet into singlet excitons (emitting light) via a Thermally Activated Delayed Fluorescence (TADF) process, which involves excited-states with a non-negligible amount of Charge-Transfer (CT). The accurate modeling of these states with Time-Dependent Density Functional Theory (TD-DFT), the most used method so far because of the favorable trade-off between accuracy and computational cost, is however particularly challenging. We carefully address this issue here by considering materials with small (high) singlet-triplet gap acting as emitter (host) in OLEDs and by comparing the accuracy of TD-DFT and the corresponding Tamm-Dancoff Approximation (TDA), which is found to greatly reduce error bars with respect to experiments thanks to better estimates for the lowest singlet-triplet transition. Finally, we quantitatively correlate the singlet-triplet splitting values with the extent of CT, using for it a simple metric extracted from calculations with double-hybrid functionals, that might be applied in further molecular engineering studies. | |
| dc.language.iso | en | |
| dc.publisher | American Chemical Society | |
| dc.subject.en | HIGH-PERFORMANCE | |
| dc.subject.en | ORGANIC SEMICONDUCTORS | |
| dc.subject.en | DISPERSION CORRECTIONS | |
| dc.subject.en | ACTIVATED DELAYED FLUORESCENCE | |
| dc.subject.en | DENSITY-FUNCTIONAL THEORY | |
| dc.subject.en | TAMM-DANCOFF APPROXIMATION | |
| dc.subject.en | LIGHT-EMITTING-DIODES | |
| dc.subject.en | FIELD-EFFECT TRANSISTORS | |
| dc.subject.en | EXCITED-STATES | |
| dc.subject.en | CONFIGURATION-INTERACTION | |
| dc.title.en | Theoretical Rationalization of the Singlet-Triplet Gap in OLEDs Materials: Impact of Charge-Transfer Character | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1021/ct500957s | |
| dc.subject.hal | Chimie/Polymères | |
| bordeaux.journal | Journal of Chemical Theory and Computation | |
| bordeaux.page | 168-177 | |
| bordeaux.volume | 11 | |
| bordeaux.hal.laboratories | Laboratoire de Chimie des Polymères Organiques (LCPO) - UMR 5629 | * |
| bordeaux.issue | 1 | |
| bordeaux.institution | Bordeaux INP | |
| bordeaux.institution | Université de Bordeaux | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-01411679 | |
| hal.version | 1 | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-01411679v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal%20of%20Chemical%20Theory%20and%20Computation&rft.date=2015&rft.volume=11&rft.issue=1&rft.spage=168-177&rft.epage=168-177&rft.eissn=1549-9618&rft.issn=1549-9618&rft.au=MORAL,%20Monica&MUCCIOLI,%20Luca&SON,%20Wonjoon&OLIVIER,%20Yoann&SANCHO-GARCIA,%20Juan-Carlos&rft.genre=article |
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