Issue 92, 2022

Side-chain torsional dynamics strongly influence charge transport in organic semiconductors

Abstract

The role of low-frequency (terahertz) vibrational motions on charge carrier dynamics in organic semiconductors (OSCs) is becoming well-known, and efforts are underway to rationally design new materials to mitigate these detrimental effects. However, most efforts have focused on stabilizing the fused-ring semiconducting ‘core’, often by functionalizing with various side-groups, yet questions regarding the role of such modifications on electron–phonon couplings are still outstanding. In this work, the influence of thiophene rings σ-bonded directly to the π-conjugated cores is explored. The manner in which these groups alter low-frequency vibrational, and resulting electronic, dynamics is quantified using a theoretical approach employing fully-periodic density functional theory (DFT) simulations. Ultimately, these results showcase how the equilibrium geometry and corresponding electronic structure are directly related to detrimental electron–phonon coupling, which have important implications for the design of improved organic optoelectronic materials.

Graphical abstract: Side-chain torsional dynamics strongly influence charge transport in organic semiconductors

Supplementary files

Article information

Article type
Communication
Submitted
08 sept. 2022
Accepted
12 oct. 2022
First published
12 oct. 2022

Chem. Commun., 2022,58, 12803-12806

Author version available

Side-chain torsional dynamics strongly influence charge transport in organic semiconductors

P. A. Banks, A. M. Dyer, A. C. Whalley and M. T. Ruggiero, Chem. Commun., 2022, 58, 12803 DOI: 10.1039/D2CC04979A

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