Supporting Data for “Phenyl Side Groups Enhance Phonon Transport in Rubrene Crystals”

Abstract

This dataset supports a systematic investigation of anisotropic phonon transport in rubrene single crystals. It includes experimentally measured in-plane and through-plane thermal conductivities over a wide temperature range, crystal orientation and structural characterization data, and molecular dynamics derived phonon properties. Specifically, the collection contains raw and processed thermal transport data along the a-, b-, and c-axes, phonon dispersion relations, phonon density of states, participation ratios, and calculated phonon group velocities associated with both the molecular backbone and phenyl side groups. Together, these data establish a direct link between molecular side-group dynamics and enhanced heat transport along the interlayer direction. The dataset provides valuable benchmark information for the thermal properties of a benchmark organic semiconductor crystal and enables independent validation of the reported transport mechanisms. It is particularly useful for researchers modeling phonon transport in molecular solids, developing structure-property relationships in organic materials, and designing thermally optimized organic electronic devices.