Electrons and Phonons in Pentacene: Coupling Patterns Reveal the Microscopic Origin of the Phonon Limited Mobility.

ABSTRACT: We present a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were evaluated at several q -points of the Brillouin zone, allowing for the detailed mapping of the phonon landscape and the coupling mechanisms relevant to charge transport. Using a pool of postprocessing tools, we analyze the different phonon dispersions and show how low-frequency phonons modulate transport differently in each polymorph through distinct electron-phonon coupling (EPC) signatures in the reciprocal space. In particular, we demonstrate that different phonons dominate in the high-temperature and thin-film polymorphs compared with the high-mobility low-temperatu

SUBMITTER: Gnoli L 

PROVIDER: S-EPMC12707224 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature