Effect of the third component on charge transfer character in ternary organic solar cells with a cascade-type electronic structure

Abstract By incorporating a third component into the host donor/acceptor organic components, we theoretically investigate the effects of its electronic structure and spatial location on charge transfer character. It is found that both of the two factors can modulate the distribution of transferred charges, and thus change the role of the third component in charge transfer (i.e., electron donor or acceptor). The binding energy of the formed charge transfer (CT) state is also determined by the two factors. Especially, we find an optimized spatial location of the third component, at which the binding energy of the formed CT state has a minimum value. It suggests that charge separation can be promoted. These findings will provide us a clear direction on how to optimize the electronic structure and spatial location of the third component to further improve the charge transfer and separation in ternary organic solar cells.