Substantial Variations in the Optical Absorption and Reflectivity of Graphene When the Concentrations of Vacancies and Doping with Fluorine, Nitrogen, and Oxygen Change.

Ali Fransuani Jiménez-González,Juan Manuel Ramírez-De-Arellano,Luis Fernando Magaña

doi:10.3390/ijms22136832

Ali Fransuani Jiménez-González, Juan Manuel Ramírez-De-Arellano + Show 1 more

Open Access

https://doi.org/10.3390/ijms22136832

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Abstract

We performed ab initio numerical simulations with the density functional theory to investigate the variations in the band structure, optical absorption, and the reflectivity of vacancy-graphene doped with nitrogen, oxygen, and fluorine for different densities. We considered the density values 0.78%, 1.02%, 1.39%, 2.00%, 3.12%, 5.55%, and 12.5% for the vacancies and doping. In the infrared and visible ranges for all cases, vacancies included, there is a substantial increment in the absorption and reflectivity concerning graphene. The most significant changes are for fluorine and oxygen at a concentration of 12.5%.

Highlights

The fact that semiconductors have electrical and optical properties tunable by changes in the band structure is one of continuing importance and interest
Nitrogen, and oxygen as dopants in the graphene vacancies
We found that the optical absorption has the same order of magnitude as graphene’s when the nitrogen is the dopant

Summary

Introduction

The fact that semiconductors have electrical and optical properties tunable by changes in the band structure is one of continuing importance and interest. This work explores how graphene’s band structure and its optical properties change by varying graphene vacancy density or dopant concentration. Density values when the dopant is fluorine In this case, the contributions of all the s orbitals are meager. For 0.78% of dopant density (not shown in the figure), this hybridization occurs above the Fermi energy at 2.9 eV. Sci. 2021, 22, x FOR PEER RacacagEagraVrabbiIionEnon.Wn.:TT:ohohrerebbieeitntanaleelsrrs:gg:yy ;rraa;annandgngedefoifisrosofrfrrroobormimbtai−tl−ap77l:..p00: e.e▲VVFo.ttrFooon−r−it5n5r.o.i00tgreeeoVnVg:..eo(n(aar:b))oi22tr.a.b00li00ts%a%: l;;s(:(;bb a))n3;3d.a.11on22rd%%bio;;tr(a(cblc)i)pt5:a5.l5.5p55.:%%T ;h;(.e(dTdo)h)r1eb12i2.ot5.ar5%7lb%si.ots.afFfFloos1orr8rs nfoitrrongiternogaenndacnadrbcoanrbaorencalroesecltoosezetrooz. ero

Electron Transfer

Optical Absorption and Reflectivity

Optical Absorption

Discussion

Findings

Materials and Methods