The effect of intermolecular interactions on the charge transport properties of thiazole/thiophene-based oligomers with trifluoromethylphenyl

•Relationship between intermolecular interactions and charge transport properties.•Intermolecular π–π interactions have much effect on the hole transport.•Hydrogen bonding interactions are mainly responsible for the electron transport.

A fundamental understanding of the relationship between intermolecular interactions and transport properties in organic semiconducting materials is significant for their potential applications as electronic device element. Carrier transport properties of thiazole/thiophene-based oligomers with trifluoromethylphenyl groups 1, 2, and 3, in which the type and strength of the intermolecular interactions are different, were investigated within the framework of band model. The results show that π–π stacking interactions are mainly responsible for the hole transport, while hydrogen bonding interactions have a great influence on the electron transport. The specific transport mechanism could be explained by analyzing the density of states (DOS) and Γ point wave functions.

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