Communications
ChemistrySelect doi.org/10.1002/slct.202002481
z Materials Science inc. Nanomaterials & Polymers
Graphene Oxide Thin Films: Synthesis and Optical
Characterization
J. J. Prías Barragán,[a] K. Gross,[b] José Darío Perea,[c] Niall Killilea,[d] Wolfgang Heiss,[e]
Christoph J. Brabec,[f] H. Ariza Calderón,[g] and Pedro Prieto[h]
The oxidized derivative of graphene named Graphene oxide
(GO) are attractive materials as optoelectronic devices due to
their optical response in the mid-infrared wavelength spectral
range; however, very large-scaled synthesis methods and
optical characterization are required. Here, GO thin films are
fabricated on quartz by implementing simple two-step pyrol-
ysis processes by using renewable bamboo as source material.
The effect of carbonization temperature (TCA) on the composi-
tional, vibrational, and optoelectronic properties of the system
are investigated. It was found that as TCA increases, graphite
conversion rises, oxygen coverage reduces from 17 % to 4 %,
and the band-gap energy monotonically decreases from 0.30
[a] Dr. J. J. Prías Barragán
Interdisciplinary Institute of Sciences, Universidad del Quindío, Carrera 15
Calle 12 Norte, 630001 Armenia, Colombia. Electronic Instrumentation
Technology Program, Universidad del Quindío, P. O. Box 661, Armenia,
Colombia
and
Center of Excellence on Novel Materials (CENM) and Department of
Physics, Universidad del Valle, P. O. Box 25157, Cali, < Colombia
[b] Dr. K. Gross
Center of Excellence on Novel Materials and Department of Physics,
Universidad del Valle, P. O. Box 25157, Cali, Colombia
[c] Dr. J. Darío Perea
Department of Chemistry and Department of Computer Science,
University of Toronto, Toronto, ON M5S 3H6, Canada
and
Institute of Materials for Electronics and Energy Technology (i-MEET),
Friedrich-Alexander-Universität Erlangen-Nürnberg, Martensstrasse 7,
91058 Erlangen, Germany
[d] Dr. N. Killilea
Institute of Materials for Electronics and Energy Technology (i-MEET),
Friedrich-Alexander-Universität Erlangen-Nürnberg, Energy Campus
Nürnberg, Fürther Straße 250, 90429 Nürnberg, Germany
[e] Prof. Dr. Wolfgang Heiss
Institute of Materials for Electronics and Energy Technology (i-MEET),
Friedrich-Alexander-Universität Erlangen-Nürnberg, Energy Campus
Nürnberg, Fürther Straße 250, 90429 Nürnberg, Germany
[f] Prof. Dr. C. J. Brabec
Institute of Materials for Electronics and Energy Technology (i-MEET),
Friedrich-Alexander-Universität Erlangen-Nürnberg, Martensstrasse 7,
91058 Erlangen, Germany
and
Forschungszentrum Jülich GmbH
Helmholtz-Institut Erlangen-Nürnberg for Renewable Energy (IEK-11)
Immerwahrstraße 2, 91058 Erlangen, Germany
[g] Dr. H. A. Calderón
Interdisciplinary Institute of Sciences, Universidad del Quindío, Carrera 15
Calle 12 Norte, 630001 Armenia, Colombia
[h] Prof. Dr. Pedro Prieto
Center of Excellence on Novel Materials (CENM) and Department of
Physics, Universidad del Valle, P. O. Box 25157, Cali, Colombia
ChemistrySelect 2020, 5, 11737 – 11744
to 0.11 eV. Theoretical predictions of the energy band-gap
variations with the oxide coverage obtained via density func-
tional theory (DFT) computational simulations agree well with
the experimental results, providing evidence of oxygen-medi-
ated charge-transport scattering. Interestingly, in the optical
response, increased TCA results in a blue-shift of the absorption
and the absorbance spectrum can be correlated with the large
size distribution of the graphitic nano-crystals of the samples.
These results suggest that graphene oxide-bamboo pyrolig-
neous acid (GO) thin films exhibit optoelectronic response
useful in developing photodetectors and emitter devices in the
mid-infrared (MIR) spectral range.
1. Introduction
Given its unique charge transport and optical properties,
graphene is a promising material for integration into micro-
electronics and nano-electronics.[1–2] It is known that graphene
has a large specific surface area (2630 m2 g 1), good electrical
conductivity (1.04 × 102 Sm 1), good thermal conductivity (∼
5000 Wm 1K 1), high intrinsic mobility (250.000 cm2v 1s 1)
optical transmittance (∼ 97.7 %), and high Young’s modulus (∼
1.0 TPa).[3–9] Thus, graphene and graphene-related materials can
be used in numerous technological applications, including
optoelectronics, sensor technology, energy storage, spintronic,
transparent electrodes, among many others.[10–13]
In this regard, several synthesis techniques have been
proposed in literature; however, most of these techniques are
still costly or need time-consuming multi-step chemical and
physical processes or use ultra-high vacuum or employ non-
eco-friendly chemical oxidation/reduction reactions, making
them less attractive for large-scale manufacturing. Currently,
reduction from Graphene oxide (GO) is one of the cheapest
and fastest methods of graphene production. Reduced GO
(rGO) can be described as an reduced oxidized form of
graphene, decorated mostly by hydroxyl, carboxyl and epoxy
functional groups distributed randomly along the hexagonal
sp2 network of carbon atoms.[14–17] The oxygen functional
groups of GO create sp3 C O sites; therefore, GO can be
visualized as a two-dimensional network of sp2 and sp3 bonded
atoms, in contrast to an ideal graphene sheet consisting of
100 % sp2 carbon atoms. Graphene oxide is often described as
an electrical insulator due to the presence of sp3 C O bonding;
nevertheless, by reducing the C O level, the sp2 hybridization
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 Communications
ChemistrySelect doi.org/10.1002/slct.202002481

is restored and electrical conductivity is enhanced. Specifically, 2. Results and Discussions

by reducing the oxygen content, GO undergoes insulator-
2.1. Synthesis, structural, and optical properties of GO thin
semiconductor-semimetal transitions. One of the most notable
films
differences between GO and graphene is the optoelectronic
response arising from the presence of finite band-gap due to Starting with the Bamboo as a precursor material, the GO thin
the oxygen coverage.[18] Thus, the photoluminescence can be films were synthetized by using a double-thermal decomposi-
tuned from blue to red to infra-red (IR) emission.[19] tion (DTD) method in a pyrolysis system by controlling TCA and
The multi-functionality given by oxides, in combination nitrogen atmosphere, as shown schematically in Figure 1(a).
with the exceptional properties of graphene, permit consider- Specifically, the first thermal decomposition process introduces
ing GO as a versatile candidate material for next-generation Bamboo (Guadua angustifolia Kunth, macana biotype) into the
electronics and optoelectronics, as well as in energy conver- pyrolysis chamber to collect the BPA at a carbonization
sion, storage technologies, and solar cells.[9–13,20–22] Particularly, temperature of 973 K. The BPA is collected in the form of a
one of the possible applications of rGO is as electrodes for viscous liquid, which is thereafter deposited onto quartz
photovoltaic devices, as replacement of indium thin oxide substrates by using roll-coating method. The BPA on quartz
(ITO)[21,22] and selective contact in solar cells.[11,24] Graphene substrate undergoes a second thermal decomposition process,
oxide and graphene-based materials exhibit attractive signifi- where the TCA can be varied from 573 to 973 K. For this study,
cant interest in the field of solar cells due to the excellent GO GO thin films on quartz were fabricated at different carbon-
dispersion in common solvents; furthermore, inexpensive and ization temperatures (TCA = 573, 673, 773, 873, and 973 K). The
solution-based processes and excellent stability are other pictures of our samples for the flexible and rigid GO thin films
advantages.[25–36] synthesized by using the DTD method are displayed in
Integration of rGO into technologically viable devices Figure 1(b).
sometimes requires obtaining rGO in the form of thin films; For verified the structural properties as well as the func-
however, most synthesis techniques yield only micron-sized GO tional oxygen groups dependent on TCA measures of XRD and
flakes. Thus, to produce films of layered GO flakes, the GO FTIR spectroscopy were performed. The XRD patterns of GO-
flakes are dispersed in adequate solvents and, subsequently, /quartz, as presented in Figure 2(a), show a broad (002)-peak
deposited on substrates by implementing some deposition around 2Θ = 21°, typical of rGO, which shifts to larger values
techniques, like dip coating, spin coating, spray coating, and with increasing TCA, indicating lower inter-planar d spacing for
Langmuir-Blodgett method.[28–31] With dip coating and spin higher TCA. Likewise, as TCA increases, the Bragg reflection at
coating, it is usually difficult to guarantee uniformity and (101) becomes visible, indicating improved structural order for
continuity of the deposition due to aggregation of GO. In view higher TCA. The FTIR spectra displayed in Figure 2(b) shows that
of this, we propose a new, simple, cost-effective pyrolytic at the lowest TCA, several peaks localized at 3426, 2927–2850,
method to synthetize graphene oxide multilayers as thin films, 1680, 1590, 1435–1370, 1157, and 1066 cm 1 attributed to
which can be deposited over rigid or flexible substrates, by
using bamboo pyroligneous acid (BPA) as source material with
advantages, such as low time consumption (30 h) and environ-
mental sustainability.[32,33] This work introduces experimental
and theoretical approaches to determine the band-gap ener-
gies in GO thin films in the range of low oxygen coverage
regime, < 17 %. Additionally, to determine the optoelectronic
response of GO films/quartz, experimental characterization was
conducted via XRD, FTIR, RAMAN, UV-VIS, PL-Vis-NIR and PL-
MIR measurements; additionally, the conductor-like screening
model for real solvents (COSMO-RS) was employed to visualize
the surface charge density considering different oxygen
coverage.[37–40] Here, we observed that by increasing the oxygen
content, the electron acceptor and donor abilities increase in
the material, showing electron-hole pair density distributions
by multifunctional oxide presence.
This work presents a new synthesis method and optical
properties of GO /quartz thin films and discusses possible
future opportunities and challenges of these materials in the
manufacture of organic photovoltaic solar cells.

Figure 1. (a) Schematics of the two-step process used for synthesis of GO

/quartz thin films. (b) Digital images of the GO thin films on flexible and rigid
substrates.

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ChemistrySelect doi.org/10.1002/slct.202002481
Figure 2. (a) XRD pattern in GO samples. (b) FTIR and c) Raman spectra of GO
samples for different carbonization temperatures, respectively.
O H, C H, CO2, C=O, C=C, C H, C O C, and C O bonds,
respectively, are present; however, when TCA increases, the
organic compounds and oxides gradually evaporate, obtaining
mainly the presence of the C–H, C=C, and C O bonds for the
highest TCA value. These results agree with the peak values
reported by Yan Geng et al.,[34] and Xinlong Wang and co-
ChemistrySelect 2020, 5, 11737 – 11744
workers.[35] These initial results give indications that higher TCA
promotes optimization of the graphitic structure of the thin
films. Also, the FTIR spectra in GO sample synthesized at TCA =
673 K presents more multifunctional oxides that GO sample
obtained at 973 K, indicating that increases the functional
groups presence in the samples and increase the band-gap
energy as presented in electrical characterization section. Due
to the organic compounds and multifunctional oxides presen-
ces in the GO samples, the multiplicity of vibrational modes in
FTIR spectra’s is great and this probably induced the effect of
screening over the electronic energy states and for this reason
from the experimental view, FTIR spectra’s in GO samples only
offers information about the vibrational behavior related to the
functional groups without contributions of the electronic
energy states as the band-gap energy. Therefore, the electrical
characterization gives directly the information about the
electronic energy states in GO samples as presented and
discussed in section 2.1. Then, the presences of multifunctional
oxides opening of the band-gap energy by increment in the
multifunctional oxides presence as expected for a semiconduc-
tor material, it might be more relevant for future applications
in electronics. Figure 2(c) presents the Raman spectrum of GO
sample fabricated at 973 K; according to this spectrum, the
characteristic G-band peak around 1560 cm 1 and D-band peak
around 1350 cm 1 can be observed. The former indicates the
formation of a graphitized structure, while the latter corre-
sponds to the disorder-induced phonon mode. A third peak
was identified around 1590 cm 1, associated with the presence
of boundary defects. The wide 2D and D + G bands around the
2800 cm 1 value suggest the presence of many GO multilayers
with edges, defects, and sp3 regions.[2]
Now looking at the measurements of the optical properties.
Absorption measurements in the UV-visible range spectra of
GO/quartz at room temperature are visualized in Figure 3(a).
The measurements evidence a broadband light absorption
from 200 nm to 1100 nm for all TCA. Interestingly, increasing TCA
results in a blue-shift of the absorption. The blue-shift in
absorbance spectrum can be correlated with the large size
distribution of the graphitic nano-crystals of the samples, as
confirmed via Raman and HR-TEM measurements.[2,3] The GO
samples exhibit optical absorption extended all over the visible
regime, this behavior can be attributed to the presence of
different oxide coverage as presented in Table 1 and a
structural configuration of the Graphene oxide multilayers or
graphite oxide, as presented in Figure 3(a), here UV-Vis spectra
in Graphite also demonstrate this optical characteristic like a
spectral reference. In Table 1 we can observe that as the
carbonization temperature increases, the oxide coverage
decreases. These small differences in this behavior were not
explored in this work, because more information about the
complementary characterization would be needed. These
results will be discussed in future work. However, they were
consistent in both experimental measurements of composition
using XPS and EDX techniques, as shown in Table 1.
The observed presence of oxygen functional groups causes
formation of sp3-islands in GO multilayer, which produces
disruption of the π-network and, thus, opens up a band-gap in
11739 © 2020 Wiley-VCH GmbH
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ChemistrySelect doi.org/10.1002/slct.202002481

Figure 3. (a) Absorption spectra of GO /quartz thin film at different TCA. (b) MIR-PL spectra analysis in GO at TCA of 673 K. (c) MIR-PL spectra in GO-BPA for
different TCA. (d) MIR-PL spectral analysis of the band-to-band transition region in GO at TCA of 673 K. The red curve corresponds to the fit by using Equation (1).

Table 1. Comparison between elemental composition measurements by XPS and EDS techniques in GO samples obtained at different TCA.

GO XPS measurements EDS measurements Difference

TCA (K) C-1 s O-1 s N-1 s Na-1 s C K O K N K Na K ΔO/O
(%) (%) (%) (%) (%) (%) (%) (%) (%)

673 85.71 12.99 0.70 0.60 85.30 13.18 – 1.52 1.46

773 92.15 7.16 0.69 – 90.74 7.84 – 1.42 9.50
873 87.49 9.69 0.61 2.21 89.95 10.05 – – 3.71
973 94.00 5.25 0.75 – 91.07 6.16 – 2.77 17.33

the electronic structure, mainly by epoxy groups present as
C O C. Figure 3(b) shows the MIR- photoluminescence (PL)
spectra of GO /quartz obtained at TCA = 673 K and its respective
fitting lines by using deconvolution of eight Gaussian functions
as contributions associated to exciton-phonon coupling, ex-
citon emissions, and band-to-band transition. Also, in Fig-
ure 3(b) it is indicated as blue arrow the CO2 absorption, which
does not provide any luminescence; however, it provides
absorption within the optical path which is used to measure
the emission spectra. Additionally, in Figure 3(c) the same
analysis for the MIR-PL spectra in GO films/quartz measured at
the different TCA is presented. As observed before, three
characteristic regions are distinguished: region-(i) at lower
energies, in a range of 0.20–0.30 eV, different exciton-phonon
(LO, longitudinal optical phonon) emissions (EXA + 1LO, EXD +
1LO, EXn1 + 1LO, and EXn2 + 1LO) were identified; from here, a
excitonic bound energy of 66 meV was obtained, expected for
a narrow gap semiconductor.[3] Region-(ii) at an energy range
of 0.30–0.34 eV, where excitonic radiative transitions (as accept-
or (EXA), donor (EXD), EXn1 and EXn2,) could be identified. Region-
(iii) at an energy range of 0.34–0.37 eV, where band-to-band
radiative transitions are observed. To obtain the band-gap
value belonging to the third region, as shown in Figure 3d, we
used the expression for band-to-band transition presented in
equation (1):[31]
� �
�1 �hw Eg
Ið�hwÞ ¼ I0 �hw Eg 2
exp
kT
where E = �hw is the energy measured by the MIR-PL system
used (eV as unit), Eg is the band-gap energy value of the
material studied (eV as unit), k is the Boltzmann constant, T is

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ChemistrySelect doi.org/10.1002/slct.202002481

the absolute temperature, at room temperature the thermal

energy is given by kT that is 25 meV, and I0 is an experimental
constant attributed to the transfer function of the MIR-PL
system. Considering the latter values, a band-gap energy value
of 0.34 eV was determined for this sample; this value agrees
with previous values of band-gap energy reported by our
group.[33] These results of the fundamental energy values of the
band-gap coincide with the range of values of 0.11–0.40 eV, as
reported by Daeha Joung and Saiful I. Khondaker.[53] Our results
correspond to the narrow band-gap semiconductor, as
expected.[33,53] Also, as it is presented in Figure 3a, the energy
values that vary from 2.5 to 5.0 eV, which correspond to energy
transitions in other critical points (i. e. E1 or E1 + ΔE1); however,
it is necessary to perform more experiments with other optical
characterization techniques, to confirm the nature of these
results.
In general, GO MIR-PL spectra show slight modifications by
varying the TCA; however, these present a good exciton-phonon
coupling transitions that could enhance the optical response
and quantum efficiency of this material in applications as
selective contact or barrier contacts in organic solar cells.
Additionally, PL-Vis-NIR measurements were performed; in this
regime, the light emission intensity was very low and signals
measured were quite noisy (not shown in this work). The latter
is a very convenient response for applications as selective
contact in organic solar cells.

2.2. Electrical characteristics of single GO nanoplatelets

For the electrical characteristics of single GO, the Transmission
Electron Microscopy (TEM), presented in Figure 4(a)–(b) was
employed. Its measurements revealed high electron trans-
parency and low corrugation effects present in the samples,
like graphene oxide multilayers or nanoplatelets. The low
corrugation effect observed by TEM in graphene oxide multi-
layers obtained from BPA offers a technological advantage
compared with the traditional GO sheets, given that it is easier
to deposit electrical contacts on a flat surface than on a highly
corrugated surface.[14,15] Figure 4(c)–(d) presents high-resolu-
tion-TEM (HR-TEM) images of GO multilayers at 5 nm scale for
4 % and 17 % oxygen coverage, both insets show electron
diffraction pattern of GO samples. It is possible to observe
diffuse rings revealing that GO exhibit polycrystalline structure
behavior. Figure 4(e)–(f) shows a HR-TEM zoom and the
proposed molecular structure obtained via turbo-mole model-
ing software, respectively. Figure 4(g) presents the GO molec-
ular structural model proposed in this work; here, the blue balls
represent carbon atoms, red balls represent oxygen atoms, and
white balls represent hydrogen atoms. It is worth noting the
good agreement of the simulated structure with the observed
structure obtained through HR-TEM imaging.
To gain more insight in the energy associated with the
optoelectronic response, we obtained the band-gap energy as
a function of oxygen content. Figure 5(a) shows the experimen-
tal (green circles) and the DFT-B3LYP/6-31G level of theoretical
simulation (blue circles) band-gap dependence with oxygen
percentage. The room-temperature electrical characterization
Figure 4. TEM images in GO multilayers obtained from BPA. a) and b) Flat
surfaces with 5 % and 17 % oxide coverage, respectively. White arrows
represent the nanoplatelets border. c) and d) HR-TEM image in samples with
5 % and 17 % oxide coverage; respectively, both insets show a characteristic
GO electron diffraction patterns and show diffuse rings that can be attributed
to disorder by the oxides present. e) and f) Presents an HR-TEM image zoom
in the flat surface of the samples with superposition of the GO model
proposed. g) The GO molecular model proposed in this work is like a GO
Lerf-Klinowski model and considers carboxyl, hydroxyl, and epoxy functional
groups identified by using FTIR and reported previously by our group.[41–43]
presented in Figure 5(a) was carried out by using the four-point
method, as described in the experimental description section
and previously reported by our group.[33] It was found that
decreasing oxygen coverage increases electrical conductivity in
GO multilayers, as expected; this behavior can be attributed to
carrier-impurity interactions. To obtain the band-gap energy,
we consider the relation for the electrical conductivity:[33]
s ¼ s0 exp ð-Eg =2kB TÞÞ (2)
here, σ0 = 2x104 S m 1 is considered the electrical conductivity
reported for graphite at room temperature and kBT as 25 meV
at room temperature. Eg, the band-gap energy, was determined
for each oxygen coverage obtained via EDX in our GO

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ChemistrySelect doi.org/10.1002/slct.202002481

Figure 5. a) Comparison between experimental data and theoretical calculus of the oxygen coverage dependence on the band-gap energy in GO samples.
Theoretical results were performed under DFT-6-31G/B3LYP quantum theory level. b) Visualization of surface charge screening density, as predicted by the
conductor-like screening model for real solvents (COSMO-RS) for the GOs under study. c) The GO σ profile.

multilayers, as shown in Figure 5(a). Band-gap energy values
(green circles) show a variation from 0.30 to 0.11 eV by
decreasing oxygen content, as expected for a narrow-gap
semiconductor behavior and it was determined by using
equation (2). The red fit curve is the general quadratic depend-
ence of the bandgap with the scatter center X applied for
semiconductors.[41,42] The theoretical predictions of the energy
band-gap variations with the oxide coverage obtained via DFT
computational simulations agree with the experimental results,
providing evidence of oxygen-mediated charge-transport scat-
tering.
In Addition, the conductor like screening model for real
solvent (COSMO-RS) implicit solvation model was employed to
visualize the surface charge screening density throughout the
molecule.[37–40] Figure 5(b) shows surface charge screening
density for a representation of 12 % oxygen at GO. Figure 5(c)
presents the quantity of the electrical surface charge screening
density (better known as the σ profile) of GO structures for
different oxygen coverages varying from 4 % to 17 % through-
out the molecule. The surface charge density, as calculated by
the COSMO-RS model, is represented by green, blue, and red
zones, representing neutral, negative, and positive charge
density values, respectively, or, in other words, the specific
polarity on the molecular surface. As such, the negative surface
charge density of the molecule is located on the right side of
the σ profile graph and has positive σ-values, while the
positively charged parts are located on the left side and feature
negative σ-values (Figure 5(c)). It was observed that increasing
oxide coverage increases the number of electron-hole pairs in
the GO molecules, as expected. In general, the central region of
the σ profile is associated with nonpolar or weakly polar parts
of the molecule, while strongly polar and potentially hydrogen
bonding acceptor regions appear on the right-hand side and
donor regions on the left-hand side of the σ profiles. The
carbon zones consist predominantly of nonpolar regions (green
in the surface charge screening density visualizations in

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Figure 5(b), which can be linked to exposed surfaces of carbon
atoms. The peaks located in the hydrogen bonding acceptor
zones correspond to oxygen atoms (red areas in the surface
charge density), for the GOs this red region is due to the epoxy
groups in Figure 5(b). Conversely, the peaks located in the
hydrogen bonding donator region of the σ profile correspond
to hydrogen atoms of the alkyl side chain and hydroxyl groups
(light blue regions). Furthermore, it was found that increasing
oxygen coverage increases electron-hole pairs and electron
acceptor-donor abilities. Therefore, DFT simulations show that
in GO sheets the electron donor abilities are more abundant
than electron acceptor abilities, like p-type narrow gap semi-
conductor behavior and these results suggests that the main
contribution of the band-gap energy can be attributed to
epoxy group presence in GO films. Understanding the effect of
epoxy groups in electrical and optical properties of molecular
GO is of great interest in the basic interpretation of rGO
behavior in many applications, like energy storage, catalyst
binder, batteries, and micro-lattices among others.[44–52] Also,
some challenges of GO thin films in organic photovoltaic solar
cells may be, the evaluation of film versatility as interface
material for electronics, the device compatibility of solvents
and the influence of film homogeneity in the electronic
devices.
3. Conclusions
In summary, we have reported the first experimental inves-
tigation of UV-VIS, FTIR, MIR-photoluminescence (PL), XRD, and
Raman in GO films/quartz. These results have shed light on the
mechanism involved in light-absorption processes of GO films
on quartz substrates and the optical and conductive effects of
the hole-electron pairs presents in the samples given mainly by
the presence of C O C multifunctional oxide, suggest that GO
samples material can be a possible future candidate material in
organic photovoltaic solar cells. The experimental and theoret-
ical approach to determine opening band-gap energies in GO
multilayers, obtained from bamboo tar as precursor, for low
oxide coverage regimen, less than 17 %, were studied and
found mainly that C O C bonds can influence this behavior.
Graphene oxide multilayered samples exhibit morphological,
structural, vibrational, and electrical properties, similar to the
same properties exhibited by the rGO obtained through more
sophisticated techniques. Experimental and theoretical results
of electrical properties suggest that GO multilayers exhibit p-
type narrow gap semiconductor behavior. A COSMO-RS
molecular model based on ab initio density functional theory
quantum chemistry calculations was proposed and agrees with
the fine experimental measurements of electrical character-
ization. Hence, our model provides essential ideas of design
criteria and enable identifying suitable processing guidelines
for existing and new high-performance blends from the outset.
ChemistrySelect 2020, 5, 11737 – 11744
Supporting Information Summary
Experimental section including synthesis, sample preparation,
and characterization techniques, in addition to the computa-
tional methodology are given in the supporting information.
Acknowledgments
This work was funded in part by Interdisciplinary Institute of
Sciences of Universidad del Quindío and the Center of Excellence
on Novel Materials at Universidad del Valle under project
IC10024. A part of this work was performed at the “Energy
Campus Nürnberg” where it was supported by the “Aufbruch
Bayern” initiative of the State of Bavaria. Prof. Dr. Christoph J.
Brabec (CJB) acknowledge funding by the Deutsche Forschungs-
gemeinschaft (DFG)- Projektnummer 182849149- SFB 953. As well
as, CJB and Prof. Dr. Wolfgang Heiss and Dr. Niall Killilea
acknowledge funding through the state of Bavaria for the Energy
Campus Nurnberg (EnCN II). Jose Dario Perea acknowledge the
University of Toronto and the Ministerio de Ciencias y Tecnologia
Colombia-Colciencias.
Conflict of Interest
The authors declare no conflict of interest.
Keywords: graphene oxide · band-gap energy · oxygen
coverage · HR-TEM images · Photoluminescence · UV-Vis · DFT
computational simulations · COSMO-RS
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Submitted: June 22, 2020
Accepted: September 25, 2020
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