Temperature-Dependent Structural Phase Transition in Rubrene Single Crystals: The Missing Piece from the Charge Mobility Puzzle?
| dc.rights.license | open | en_US |
| dc.contributor.author | VAN DER LEE, Arie | |
| dc.contributor.author | POLENTARUTTI, Maurizio | |
| hal.structure.identifier | Laboratoire de l'intégration, du matériau au système [IMS] | |
| dc.contributor.author | ROCHE, Gilles | |
| dc.contributor.author | DAUTEL, Olivier | |
| hal.structure.identifier | Laboratoire de l'intégration, du matériau au système [IMS] | |
| dc.contributor.author | WANTZ, Guillaume | |
| hal.structure.identifier | Institut des Sciences Moléculaires [ISM] | |
| dc.contributor.author | CASTET, Frédéric | |
| dc.contributor.author | MUCCIOLI, Luca | |
| dc.date.accessioned | 2022-07-11T09:22:45Z | |
| dc.date.available | 2022-07-11T09:22:45Z | |
| dc.date.issued | 2022 | |
| dc.identifier.issn | 1948-7185 | en_US |
| dc.identifier.uri | https://oskar-bordeaux.fr/handle/20.500.12278/140423 | |
| dc.description.abstractEn | Accurate structural models for rubrene, the benchmark organic semiconductor, derived from synchrotron X-ray data in the temperature range of 100–300 K, show that its cofacially stacked tetracene backbone units remain blocked with respect to each other upon cooling to 200 K and start to slip below that temperature. The release of the blocked slippage occurs at approximately the same temperature as the hole mobility crossover. The blocking between 200 and 300 K is caused by a negative correlation between the relatively small thermal expansion along the crystallographic b-axis and the relatively large widening of the angle between herringbone-stacked tetracene units. DFT calculations reveal that this blocked slippage is accompanied by a discontinuity in the variation with temperature of the electronic couplings associated with hole transport between cofacially stacked tetracene backbones. | |
| dc.language.iso | EN | en_US |
| dc.subject.en | Charge transport | |
| dc.subject.en | Coupling reactions | |
| dc.subject.en | Molecular interactions | |
| dc.subject.en | Molecules | |
| dc.subject.en | Thermal expansion | |
| dc.title.en | Temperature-Dependent Structural Phase Transition in Rubrene Single Crystals: The Missing Piece from the Charge Mobility Puzzle? | |
| dc.title.alternative | J. Phys. Chem. Lett. | en_US |
| dc.type | Article de revue | en_US |
| dc.identifier.doi | 10.1021/acs.jpclett.1c03221 | en_US |
| dc.subject.hal | Chimie/Chimie organique | en_US |
| dc.subject.hal | Chimie/Cristallographie | en_US |
| bordeaux.journal | Journal of Physical Chemistry Letters | en_US |
| bordeaux.page | 406-411 | en_US |
| bordeaux.volume | 13 | en_US |
| bordeaux.hal.laboratories | Laboratoire d’Intégration du Matériau au Système (IMS) - UMR 5218 | en_US |
| bordeaux.issue | 1 | en_US |
| bordeaux.institution | Université de Bordeaux | en_US |
| bordeaux.institution | Bordeaux INP | en_US |
| bordeaux.institution | CNRS | en_US |
| bordeaux.peerReviewed | oui | en_US |
| bordeaux.inpress | non | en_US |
| bordeaux.import.source | hal | |
| hal.identifier | hal-03515175 | |
| hal.version | 1 | |
| hal.export | false | |
| workflow.import.source | hal | |
| dc.rights.cc | Pas de Licence CC | en_US |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal%20of%20Physical%20Chemistry%20Letters&rft.date=2022&rft.volume=13&rft.issue=1&rft.spage=406-411&rft.epage=406-411&rft.eissn=1948-7185&rft.issn=1948-7185&rft.au=VAN%20DER%20LEE,%20Arie&POLENTARUTTI,%20Maurizio&ROCHE,%20Gilles&DAUTEL,%20Olivier&WANTZ,%20Guillaume&rft.genre=article |
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