F. Crasto de Lima and A. Fazzio
Phys. Chem. Chem. Phys., 2021,23, 11501-11506
DOI:
10.1039/D1CP01030A,
Paper
Recently cycloarene has been experimentally obtained in a self-assembled structure, forming graphene-like monoatomic layered systems. Here, we established bandgap engineering/prediction in cycloarene assemblies within a combination of density functional theory and tight-binding Hamiltonians. Our results show that the inter-molecule bond density rules the bandgap. The increase in such bond density increases the valence/conduction bandwidth decreasing the energy gap linearly. We derived an effective model that allows the interpretation of the arising energy gap for general particle-hole symmetric molecular arrangements based on inter-molecular bond strength.