Bandgap evolution in nanographene assemblies. Issue 19 (7th May 2021)

• Record Type: Journal Article
• Authors: Crasto de Lima, F.; Fazzio, A.
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 19(2021)
• Page Start: 11501
• Page End: 11506
• Publication Date: 2021-05-07
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp01030a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Recently, cycloarene has been experimentally obtained in graphene-like self-assembled structures. Here, we provide the energy gap evolution in those self-assemblies with a general extrapolation to other molecules. Abstract : 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.