Anisotropic Phonon Bands in H-Bonded Molecular Crystals: The Instructive Case of α-Quinacridone.

ABSTRACT: Phonons play a crucial role in the thermodynamic and transport properties of solid materials. Nevertheless, rather little is known about phonons in organic semiconductors. Thus, we employ highly reliable quantum mechanical calculations for studying the phonons in the α-polymorph of quinacridone. This material is particularly interesting, as it has highly anisotropic properties with distinctly different bonding types (H-bonding, π-stacking, and dispersion interactions) in different spatial directions. By calculating the overlaps of modes in molecular quinacridone and the α-polymorph, we associate Γ-point phonons with molecular vibrations to get a first impression of the impact of the crystalline environment. The situation becomes considerably more complex when analyzing phonons in the entir

SUBMITTER: Legenstein L 

PROVIDER: S-EPMC10347688 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature