Side-chain torsional dynamics strongly influence charge transport in organic semiconductors. Issue 92 (20th October 2022)

• Record Type: Journal Article
• Authors: Banks, Peter A.; Dyer, Adam M.; Whalley, Adam C.; Ruggiero, Michael T.
• Is Part Of: Chemical communications. Volume 58:Issue 92(2022)
• Page Start: 12803
• Page End: 12806
• Publication Date: 2022-10-20
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/d2cc04979a
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : The role of terahertz torsional side-chain motions on charge carrier dynamics in organic semiconductors (OSCs) is found to be highly-dependent on the equilibrium conformation of the molecule, highlighted here for thiophene-containing derivatives. 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.