Tight-binding approach to pentagraphene
We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the π-orbitals of the sp-hybridized carbon atoms and reproduces the two highest valence bands. By introducing energy-dependent hopping elements, originating from the e...
| Autores: | , , |
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| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2016 |
| País: | España |
| Recursos: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/175035 |
| Acesso em linha: | http://hdl.handle.net/10261/175035 |
| Access Level: | acceso abierto |
| Palavra-chave: | Pentagraphene Tight-binding-model |
| Resumo: | We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the π-orbitals of the sp-hybridized carbon atoms and reproduces the two highest valence bands. By introducing energy-dependent hopping elements, originating from the elimination of the sp-hybridized carbon atoms, also the two lowest conduction bands can be well approximated - but only after the inclusion of a Hubbard onsite interaction as well as of assisted hopping terms. The eigenfunctions can be approximated analytically for the effective model without energy-dependent hopping elements and the optical absorption is discussed. We find large isotropic absorption ranging from 7.5% up to 24% for transitions at the Γ-point. |
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