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

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 exp...

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Detalles Bibliográficos
Autores principales: Kamencek, Tomas, Zojer, Egbert
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8852262/
https://www.ncbi.nlm.nih.gov/pubmed/35310857
http://dx.doi.org/10.1039/d1tc04708f
Descripción
Sumario: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.