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

Tomas Kamencek, Egbert Zojer

Research output: Contribution to journalArticlepeer-review

Abstract

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
JournalJournal of Materials Chemistry C
DOIs
Publication statusE-pub ahead of print - 2021

Fields of Expertise

  • Advanced Materials Science

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  • Porous Materials @ Work

    1/07/1830/06/21

    Project: Research area

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