Discovering structure–property relationships for the phonon band structures of hydrocarbon-based organic semiconductor crystals: the instructive case of acenes

Tomas Kamencek, Egbert Zojer*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


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.
Original languageEnglish
Pages (from-to)2532-2543
Number of pages12
JournalJournal of Materials Chemistry C
Issue number7
Early online date2021
Publication statusPublished - 21 Feb 2022

ASJC Scopus subject areas

  • Materials Chemistry
  • Chemistry(all)

Fields of Expertise

  • Advanced Materials Science
  • Porous Materials @ Work


    Project: Research area

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