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

Abstract

To get insights of the effect of multiple intermolecular interactions on the charge transport ability of polymorphs, we systematically investigated nine crystals in two kinds of polymorphs within the framework of band model, in which the type and strength of the weak interactions are different. The results show that: (i) the dispersions are relative to the π-stacking area. The bigger area the is, the larger dispersion the is. Thus, it can enhance the charge transport ability. (ii) Hydrogen bonding interactions have a great influence on the dispersion of valence band (VB) rather than conduction band (CB). (iii) When π-stacking and hydrogen bonding interactions coexist in the polymorphs, they enhance the dispersions of CB and restrain that of VB. (iv) When the type of weak interactions increases, the dispersions will be enlarged. Understanding the effect of multiple weak interactions on the polymorphs is a theoretical guide to design novel organic semiconductors with efficient charge transport ability.