Temperature-Dependent Structural Phase Transition in Rubrene Single Crystals: The Missing Piece from the Charge Mobility Puzzle?
Langue
EN
Article de revue
Ce document a été publié dans
Journal of Physical Chemistry Letters. 2022, vol. 13, n° 1, p. 406-411
Résumé en anglais
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 ...Lire la suite >
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.< Réduire
Mots clés en anglais
Charge transport
Coupling reactions
Molecular interactions
Molecules
Thermal expansion