Charge transport properties in organic D-A mixed-stack complexes based on corannulene and sumanene derivatives-a theoretical study

A series of corannulenes and sumanenes has been designed as organic D-A mixed-stack cocrystal complexes. The intermolecular interaction energies, frontier molecular orbitals, super-exchange electronic couplings and visualization of the orbital overlap integrals have been investigated by means of DFT method. The molecular stacking configuration in the crystal was predicted by calculating the interaction potential energy. The super-exchange mechanism has been applied to study the charge transport properties. It can be predicted that the C-series D/A complexes have potential superiority of electron transport, especially for C/C-5F. Nevertheless, the S-series D/A complexes have intrinsic electron transport weakness. Our findings can provide a better understanding of the structure-property relationship of corannulenes and sumanenes as novel D-A mixed-stack co-crystal charge-transfer systems.