Bandgap evolution in nanographene assemblies

Autor(es)

Crasto de Lima, F. ^[1] ; Fazzio, A. ^[1]

Afiliação do(s) autor(es)

^[1] Brazilian Ctr Res Energy & Mat CNPEM, Brazilian Nanotechnol Natl Lab LNNano, BR-13083970 Campinas, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Physical Chemistry Chemical Physics; v. 23, n. 19, p. 11501-11506, MAY 21 2021.
• Citações Web of Science: 0

Resumo

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. (AU)

• Processo FAPESP: 19/20857-0 - Materiais bidimensionais e fases topológicas: predição e controle de suas propriedades
• Beneficiário: Felipe David Crasto de Lima
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 17/02317-2 - Interfaces em materiais: propriedades eletrônicas, magnéticas, estruturais e de transporte
• Beneficiário: Adalberto Fazzio
• Modalidade de apoio: Auxílio à Pesquisa - Temático