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.
Highlights
The discovery of graphene has stimulated the quest for novel two-dimensional (2D) materials, resulting in the experimental synthesis and the theoretical prediction of various layered systems with diverse properties[1,2,3]
To graphene, PG could be encapsulated by hexagonal boron nitride; this could help to achieve stability, besides providing insulation from chemical agents[10,11]
While ARPES measurements provide a direct comparison to the electronic bands, optical spectra are a standard characterization tool that is crucial for the identification of semiconductor materials, our motivation for this approach
Summary
The discovery of graphene has stimulated the quest for novel two-dimensional (2D) materials, resulting in the experimental synthesis and the theoretical prediction of various layered systems with diverse properties[1,2,3]. Besides elemental analogs of graphene, such as silicene, germanene or stanene, hexagonal 2D crystals such as boron nitride or transition-metal dichalcogenides are the focus of intense research, both applied and fundamental[4] Many of these materials can be obtained by mechanical exfoliation of a three-dimensional crystal composed of weakly interacting layers coupled by van der Waals forces, like graphene itself. PG nanoribbons[7,22,23,24] multilayer PG9,25 and PG nanotubes[7,9,26], which might be even more stable than monolayer PG Most of these works employ a first-principles approach; recently, a tight-binding (TB) model has been put forward, allowing for the obtention of the electronic bands and an analytical expression for the optical absorption[27]. We perform a symmetry analysis of the band structure and the optical spectra of these systems
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