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arXiv · 1712.07544

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

Sergio Bravo·J. D. Correa·Leonor Chico·M. Pacheco
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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.

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Sergio Bravo, J. D. Correa, Leonor Chico, M. Pacheco. 2017-12-20. Tight-binding model for opto-electronic properties of penta-graphene nanostructures. https://doi.org/10.1038/s41598-018-29288-8

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