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Modeling Graphene with Nanoholes: Structure and Characterization by Raman Spectroscopy with Consideration for Electron Transport
journal contribution
posted on 2016-01-21, 00:00 authored by Jie Jiang, Ruth Pachter, Teresa Demeritte, Paresh
C. Ray, Ahmad E. Islam, Benji Maruyama, John J. BoecklRecent advances in controlled synthesis
and characterization of
single-layer graphene nanostructures with defects provide the basis
for gaining an understanding of the complex nanomaterials by theoretical
investigation. In this work, we modeled defective single-layer graphene
(DSLG), where nanostructures with divacancy, trivacancy, tetravacancy,
pentavacancy, hexavacancy, and heptavacancy defects, having pore sizes
from 0.1 to 0.5 nm, were considered. Nanostructures with molecular
oxygen adsorption to mimic experimental conditions were also investigated.
On the basis of calculated formation energies of the optimized nanostructures,
a few DSLGs were selected for theoretical characterization of the
defect-induced I(D)/I(D′) Raman intensity ratios. We found that
the I(D)/I(D′) ratio decreases with an increase in the nanohole
size and in the number of adsorbed oxygens, which explains an experimental
observation of a decrease in this characterization signature with
an increase in exposure time to oxygen plasma. The predicted ratio
was also confirmed by Raman spectroscopy measurements for graphene
oxide quantum dots. The results were rationalized based on an analytical
analysis of the D′ band electron-defect matrix
elements. Finally, consideration of patterned graphene nanostructures
with vacancies for field effect transistor (FET) application was shown
to provide a route to bandgap generation, and potentially improvement
of the Ion/Ioff ratio in a FET by nanohole passivation, e.g., by hydrogenation.
FETs based on patterned graphene with small pores could have a similar
high level of performance as graphene nanoribbons, however with the
added benefit of no width confinement.
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Keywords
Raman spectroscopy measurementsnanohole passivationexposure timeoxygen adsorptionformation energiesgraphene nanoribbonsRaman Spectroscopybandgap generationnanohole sizegraphene nanostructuresheptavacancy defectsDSLGoxygen plasmawidth confinementFETcharacterization signature0.5 nmpore sizesfield effect transistorgraphene oxide quantum dotsoptimized nanostructuresElectron Transportmodeling Graphene
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