Electronic Structure of Two-Dimensional Hydrocarbon Networks of sp2 and sp3 C Atoms
| Autor: | Yasumaru Fujii, Katsunori Wakabayashi, Susumu Okada, Kyoko Nakada, Mina Maruyama |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
Valence (chemistry) business.industry Band gap General Physics and Astronomy Electron Electronic structure 010402 general chemistry 01 natural sciences Molecular physics 0104 chemical sciences Semiconductor Covalent bond 0103 physical sciences Density functional theory 010306 general physics business Dispersion (chemistry) |
| Zdroj: | Journal of the Physical Society of Japan. 87:034704 |
| ISSN: | 1347-4073 0031-9015 |
| Popis: | Based on density functional theory with the generalized gradient approximation, we have investigated the geometric and electronic structures of two-dimensional hexagonal covalent networks consisting of oligoacenes and fourfold coordinated hydrocarbon atoms, which are alternately arranged in a hexagonal manner. All networks were semiconductors with a finite energy gap at the Γ point, which monotonically decreased with the increase of the oligoacene length. As a result of a Kagome network of oligoacene connected through sp3 C atoms, the networks possess peculiar electron states in their valence and conduction bands, which consist of a flat dispersion band and a Dirac cone. The total energy of the networks depends on the oligoacene length and has a minimum for the network comprising naphthalene. |
| Databáze: | OpenAIRE |
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