Tight-binding model for opto-electronic properties of penta-graphene nanostructures
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory calculations for single-layer penta-graphene, showing a very good g...
- Autores:
- Tipo de recurso:
- Fecha de publicación:
- 2018
- Institución:
- Universidad de Medellín
- Repositorio:
- Repositorio UDEM
- Idioma:
- eng
- OAI Identifier:
- oai:repository.udem.edu.co:11407/4905
- Acceso en línea:
- http://hdl.handle.net/11407/4905
- Palabra clave:
- Rights
- License
- http://purl.org/coar/access_right/c_16ec
| Summary: | We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory calculations for single-layer penta-graphene, showing a very good global agreement. We apply this parameterization to penta-graphene nanoribbons, achieving an adequate description of quantum-size effects. Additionally, a symmetry-based analysis of the energy band structure and the optical transitions involved in the absorption spectra is introduced, allowing for the interpretation of the optoelectronic features of these systems. © 2018, The Author(s). |
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