Theoretical studies on the hole transport property of tetrathienoarene derivatives: The influence of the position of sulfur atom, substituent and π-conjugated core

- Changing the position of heteroatom helps to control the transport channel.
- The introduction of hexylthienyl results in a typical one-dimensional transport.
- Hirshfeld surface analysis is useful for exploring the intermolecular interaction.
- The intermolecular packing motifs can be rationalized by electrostatic potential analysis.
- Distinct and anisotropic mobility is due to different intermolecular interaction.