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Tight-binding model for opto-electronic properties of penta-graphene nanostructures.

ABSTRACT: 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.

SUBMITTER: Bravo S

PROVIDER: S-EPMC6056545 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature

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Tight-binding model for opto-electronic properties of penta-graphene nanostructures.

Bravo Sergio S Correa Julián J Chico Leonor L Pacheco Mónica M

Scientific reports 20180723 1

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 str ...[more]

PMID: 30038379

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