The effect of multiple weak interactions on the charge transport ability in polymorphs

► The effect of multiple intermolecular interactions on charge transfer was studied. ► The band structure shows that dispersion is proportional to the π-stacking area. ► The hydrogen bonding interactions have a great influence on the dispersion of VB. ► The dispersion of CB is enhanced and VB is restrained when the interactions coexist. ► When the type of weak interactions increases, the dispersions will be enlarged.