Tight-binding model for opto-electronic properties of penta-graphene nanostructures
arXiv:1712.07544 · doi:10.1038/s41598-018-29288-8
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.
arXiv comment7 pages, 7 figures
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