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

Sergio Bravo, Julián Correa, Leonor Chico, Mónica Pacheco

Resultado de la investigación: Contribución a una revistaArtículoInvestigaciónrevisión exhaustiva

2 Citas (Scopus)

Resumen

© 2018, The Author(s). 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.
Idioma originalInglés estadounidense
PublicaciónScientific Reports
DOI
EstadoPublicada - 1 dic 2018

Huella dactilar

graphene
electronics
parameterization
optical transition
energy bands
density functional theory
absorption spectra
symmetry

Citar esto

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title = "Tight-binding model for opto-electronic properties of penta-graphene nanostructures",
abstract = "{\circledC} 2018, The Author(s). 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.",
author = "Sergio Bravo and Juli{\'a}n Correa and Leonor Chico and M{\'o}nica Pacheco",
year = "2018",
month = "12",
day = "1",
doi = "10.1038/s41598-018-29288-8",
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Tight-binding model for opto-electronic properties of penta-graphene nanostructures. / Bravo, Sergio; Correa, Julián; Chico, Leonor; Pacheco, Mónica.

En: Scientific Reports, 01.12.2018.

Resultado de la investigación: Contribución a una revistaArtículoInvestigaciónrevisión exhaustiva

TY - JOUR

T1 - Tight-binding model for opto-electronic properties of penta-graphene nanostructures

AU - Bravo, Sergio

AU - Correa, Julián

AU - Chico, Leonor

AU - Pacheco, Mónica

PY - 2018/12/1

Y1 - 2018/12/1

N2 - © 2018, The Author(s). 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.

AB - © 2018, The Author(s). 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.

U2 - 10.1038/s41598-018-29288-8

DO - 10.1038/s41598-018-29288-8

M3 - Article

JO - Scientific Reports

JF - Scientific Reports

SN - 2045-2322

ER -