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Temperature-Dependent Structural Phase Transition in Rubrene Single Crystals: The Missing Piece from the Charge Mobility Puzzle?

Abstract : 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
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https://hal.archives-ouvertes.fr/hal-03515175
Contributor : Arie van der Lee Connect in order to contact the contributor
Submitted on : Friday, July 8, 2022 - 3:14:00 PM
Last modification on : Tuesday, September 27, 2022 - 4:16:46 AM

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Arie van Der Lee, Maurizio Polentarutti, Gilles Roche, Olivier Dautel, Guillaume Wantz, et al.. Temperature-Dependent Structural Phase Transition in Rubrene Single Crystals: The Missing Piece from the Charge Mobility Puzzle?. Journal of Physical Chemistry Letters, American Chemical Society, 2022, 13 (1), pp.406-411. ⟨10.1021/acs.jpclett.1c03221⟩. ⟨hal-03515175⟩

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