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

TL;DR

This paper develops a tight-binding model for penta-graphene that accurately captures its electronic and optical properties, validated against ab-initio calculations, and extends to nanoribbons with analysis of quantum-size effects.

Contribution

A new tight-binding parametrization for penta-graphene that accurately models its electronic and optical properties, including nanoribbons and symmetry-based analysis.

Findings

Good agreement with ab-initio calculations

Effective description of quantum-size effects in nanoribbons

Insight into optoelectronic features via symmetry analysis

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.