| Full text | |
| Author(s): |
Total Authors: 2
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| Affiliation: | [1] Brazilian Ctr Res Energy & Mat CNPEM, Brazilian Nanotechnol Natl Lab LNNano, BR-13083970 Campinas, SP - Brazil
Total Affiliations: 1
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| Document type: | Journal article |
| Source: | Physical Chemistry Chemical Physics; v. 23, n. 19, p. 11501-11506, MAY 21 2021. |
| Web of Science Citations: | 0 |
| 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. (AU) | |
| FAPESP's process: | 19/20857-0 - Two-dimensional materials and topological phases: prediction and control of its properties |
| Grantee: | Felipe David Crasto de Lima |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 17/02317-2 - Interfaces in materials: electronic, magnetic, structural and transport properties |
| Grantee: | Adalberto Fazzio |
| Support Opportunities: | Research Projects - Thematic Grants |