Discovering structure–property relationships for the phonon band structures of hydrocarbon-based organic semiconductor crystals: the instructive case of acenes
T Kamencek, E Zojer - Journal of Materials Chemistry C, 2022 - pubs.rsc.org
Journal of Materials Chemistry C, 2022•pubs.rsc.org
By studying the low-frequency phonon bands of a series of crystalline acenes, this article
lays the foundation for the development of structure–property relationships for phonons in
organic semiconductors. Combining state-of-the art quantum–mechanical simulations with
simple classical models, we explain how and why phonon frequencies and group velocities
do or do not change when varying the molecular and crystal structures of the materials.
lays the foundation for the development of structure–property relationships for phonons in
organic semiconductors. Combining state-of-the art quantum–mechanical simulations with
simple classical models, we explain how and why phonon frequencies and group velocities
do or do not change when varying the molecular and crystal structures of the materials.
By studying the low-frequency phonon bands of a series of crystalline acenes, this article lays the foundation for the development of structure–property relationships for phonons in organic semiconductors. Combining state-of-the art quantum–mechanical simulations with simple classical models, we explain how and why phonon frequencies and group velocities do or do not change when varying the molecular and crystal structures of the materials.
The Royal Society of Chemistry