Issue 7, 2022

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

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.

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

Supplementary files

Article information

Article type
Communication
Submitted
01 10月 2021
Accepted
05 10月 2021
First published
15 10月 2021
This article is Open Access
Creative Commons BY license

J. Mater. Chem. C, 2022,10, 2532-2543

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

T. Kamencek and E. Zojer, J. Mater. Chem. C, 2022, 10, 2532 DOI: 10.1039/D1TC04708F

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