Recently cycloarene has been experimentally obtained in a self-assembled structure, forming graphene-like monoatomic layered systems. Here, we establish the bandgap engineering/prediction in cycloarene assemblies within a combination of density functional theory and tight-binding Hamiltonians. Our results show a weak dependence of the gap with the assembly geometry, contrasting a strong dependence with the inter-molecule bond density. We derived a effective model that allows the interpretation of the arising energy gap for general particle-hole symmetric molecular arranges based on inter-molecular bond strength.
@article{arxiv.2101.01687,
title = {Bandgap evolution in nanographene assemblies},
author = {F. Crasto de Lima and A. Fazzio},
journal= {arXiv preprint arXiv:2101.01687},
year = {2021}
}