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Karbala International Journal of Modern Science 3 (2017) 75e82
http://www.journals.elsevier.com/karbala-international-journal-of-modern-science/

New organic dyes based on phenylenevinylene for solar cells: DFT

and TD-DFT investigation
Aziz El alamy a,d, Mohamed Bourass b,*, Amina Amine a, Mohammed Hamidi c,
Mohammed Bouachrine d
a
LCBAE/CMMBA, Faculty of Science, Moulay Ismail University, Meknes, Morocco
b
ECIM/LIMME, Faculty of Sciences Dhar El Mahraz, University Sidi Mohamed Ben Abdallah, Fez, Morocco
c
URMM/UCTA, Faculty of Sciences and Techniques of Errachidia, Moulay Ismail University, Morocco
d
MEM, ESTM, Moulay Ismail University, Meknes, Morocco
Received 5 September 2016; revised 21 March 2017; accepted 22 March 2017
Available online 7 April 2017

Abstract

In this work, we report five novel organic dyes with donorepeacceptor (DepeA) structure, their conjugated bridge is based on
phenylenevinylene and thiophene/furan, the acid 2-cyanoacrylic was used as an electron acceptor (anchoring) group and triphe-
nylamine was used as an electron donor group for all compounds. These dyes were studied by Density Functional Theory (DFT) and
Time-Dependent DFT (TD-DFT) methods using Becke's three-parameter functional and LeeeYangeParr functional (B3LYP) level
with 6-31G(d) basis set to investigate their molecular structures, frontier molecular orbitals, optoelectronic properties and ab-
sorption spectra as implemented in the Gaussian 09 program. The HOMO (highest occupied molecular orbital), LUMO (lowest
unoccupied molecular orbital) levels, gap energy (EHOMO e ELUMO) and Voc (open-circuit voltage) of the studied compounds are
calculated and discussed. These properties suggest that these compounds as good candidates for use in organic dye-sensitized solar
cells.
© 2017 The Authors. Production and hosting by Elsevier B.V. on behalf of University of Kerbala. This is an open access article
under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

Keywords: Phenylenevinylene; DFT; Low band gap; Dye-sensitized; Organic solar cells

1. Introduction than the energy consumption globally in an entire year

Owing to the challenge for searching of renewable
energy sources, photovoltaic solar energy is awaited to
be a good candidate for this target in the future. The
energy provided by the sun in 1 h is more important
* Corresponding author.
E-mail address: mohamedbourass87@gmail.com (M. Bourass).
Peer review under responsibility of University of Kerbala.
[1]. However, capturing solar energy and converting it
to electric with a low cost is still a big challenge.
Photovoltaic cells technologies become a topic of in-
terest in the design the solar cell to converting the sun
to electrical energy. Different photovoltaic devices
based inorganic materials, such as crystalline and
amorphous silicon, cadmium telluride (CdTe), gallium
arsenide (GaAs), giving efficiencies of 10e32% (under
AM (air mass) 1.5 standard sunlight) [2]. But the rarity,
toxicity and expensively of these materials brings a lot

http://dx.doi.org/10.1016/j.kijoms.2017.03.002
2405-609X/© 2017 The Authors. Production and hosting by Elsevier B.V. on behalf of University of Kerbala. This is an open access article under
the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
76 A. El alamy et al. / Karbala International Journal of Modern Science 3 (2017) 75e82
of researchers to finding and developing new materials
cheaper and more efficient. Following this approach,
the solar cells based on the organic materials become a
very attractive choice, this is attributed to their me-
chanical flexibility; ease of processing, low-cost pro-
duction. However, their efficiencies at present are
lower than those based on inorganic materials [3]. The
power conversion efficiency obtained of these kinds of
solar cells still does not warrant for the commerciali-
zation: the most efficient devices have an efficiency of
4e5% [4].
Recently, several new materials used in organic
solar cells have been studied and developed. Among
them, dyes sensitized solar cells (DSSCs) are currently
receiving significant attention, due to their potentially
low production cost, flexibility and high energy con-
version efficiency [5]. Moreover, they present a high
power conversion efficiency (PCE) and their devices
are easy to fabricate [6]. The photovoltaic cells based
on the dye-sensitized solar cell (DSSC) presents
several advantages such as their compatibility with
various supporting materials and the production under
mild conditions make them significantly less expensive
compared to others cells. The first DSSCs are based on
a ruthenium complex and nanoporous TiO2 film and
have been occurred in 1991 by O'Regan and Gr€atzel
with efficiencies of 7e8% [7]. Later, most research in
this field has focused on the sensitization of n-type
semiconductors, such as TiO2 and ZnO (n-type
DSSCs), and the obtained conversion efficiencies
reached to 11% [8e10].
Fig. 1. Studied compounds C1, C2, C3, C4 and C5.
In this work, we present the results of the quantum
studied on five molecules C1, C2, C3, C4, and C5
based on phenylenvinylene and others groups as p-
spacer forming DepeA structure by considering to
use them as dyes sensitizers for solar cells (see Fig. 1).
In this structure, we used 2-cyanoacrylic as electron
acceptor unit (A) and triphenylamine were used as
electron donor group (D) for all compounds. To
investigate the electronic and optical properties, most
favorite method; Density Functional Theory (DFT) is
the method of choice according to an accurately
describe and less computational cost compared to other
high-level quantum approaches as MP2, MP4 ….
Time-Dependent DFT (TD-DFT) has been widely
used to investigate the properties of organic com-
pounds in their excited state because its high accuracy
is reasonable with the ab-initio method and less
computational time cost. In this work, the calculated
results obtained by these methods as the optimized
geometries, optoelectronic properties and photovoltaic
properties (open circuit voltage (Voc), oxidation po-
tential energy, and electron injection force) of all
compounds were investigated and reported.
2. Computational methodology
The geometries and optoelectronic properties of new
compounds based on phenylenevinylene and thiophene/
furan, were determined and investigate using Density
Functional Theory (DFT) with Becke's three-parameter
functional and LeeeYangeParr functional (B3LYP)
 A. El alamy et al. / Karbala International Journal of Modern Science 3 (2017) 75e82
[11] combined with 6-31G(d) basis set [12]. All calcu-
lations were performed using Gaussian 09 program [13].
By using DFT/B3LYP/6-31G(d) level, the structures of
neutral molecules are optimized under no constraint,
their electronic properties as HOMO, LUMO levels and
the energy gap (Egap ¼ EHOMO  ELUMO) are examined.
The oscillator strengths (OS) and the optical transitions
have been investigated using Time-Dependent Density
Functional Theory (TD-DFT) combined with the 6-
31G(d) basis set. Finally, the ultravioletevisible
(UVevis) absorption spectra of the studied molecules
were simulated using GaussView software [14].
3. Results and discussion
3.1. Structure and geometric properties
The geometry of our dyes has been optimized using
DFT/B3LYP/6-31G(d) method in the gas phase and
theirs optimized geometries are shown in Fig. 2. The
optimized structures for all studied compounds have
similar conformations especially the dihedral angles
between the phenyl ring connected to the conjugated
bridge and the two end phenyl rings are ~43 , and the
dihedral angle between the two central benzenes is
~146 . These values are the main cause of the weak-
ening of the p-conjugation, thereby increasing the
band gap energy of these studied compounds. We
found that the modification of several p-spacer frag-
ments does not change the geometric parameters.
Fig. 2. The optimized geometrical structures of the studied molecules.
77
3.2. Electronics and photovoltaic properties
The analysis of the charge distribution of the fron-
tier molecular orbital (FMO) of any organic molecule
is important to understand its electronic behavior,
especially the charge-separated between the occupied
and virtual orbitals for providing reasonably the qual-
itative indication during the excitation process [15].
As observed in Fig. 3, the HOMOs have an anti-
bonding character between the consecutive subunits
from all compounds, while the LUMOs show a
bonding character between the subunits. Further, the
electron distributions of HOMOs are essentially
localized on conjugation spacer moiety and the elec-
tron donor fragments, but in the LUMOs, the electrons
are distributed mainly on the electron acceptor (2-
cyanoacrylic acid) units. These electron density dis-
tributions for studied compounds are very interesting
for efficient charge separation and electron injection
which indicate that the transfer of the electrons will be
from donor to acceptor through p-spacer. Moreover,
the electronic transitions of all dyes from HOMO to
LUMO could lead to intramolecular charge transfer
(ICT) from the electron donor to the electron acceptor
unit. Herein, LUMO orbital has a considerable
contribution to the 2-cyanoacrylic acid unit which in-
dicates that the coupling with the semiconductor sur-
face TiO2 will be at this unit.
To investigate the influence of the effect of p-spacer
part on the electronic properties of the studied dyes; we
78 A. El alamy et al. / Karbala International Journal of Modern Science 3 (2017) 75e82

Fig. 3. The contour plots of HOMO and LUMO orbitals of the studied compounds.
 A. El alamy et al. / Karbala International Journal of Modern Science 3 (2017) 75e82 79

present in Table 1, the HOMO, LUMO, and band gap determined theoretically by the difference between the
energies calculated at B3LYP/6-31G(d). The energy highest occupied molecular orbital (HOMO) of the dye
gap (Egap) was evaluated theoretically as the difference and the LUMO of the electron acceptor PCBM (or
between the HUMO and LOMO levels conduction band of TiO2). The theoretical values of
(Egap ¼ EHOMO  ELUMO). open-circuit Voc have been calculated from the
On the one hand, and comparing with molecule C1, following expressions (2) [19,20]:
   
we note a destabilization of HOMO energy and a sta-
bilization of LUMO energy levels. The energies Egap of
all compounds range from 2.00 eV to 2.38 eV ac-
cording the following order: C5 < C4 < C3 < C2 < C1.
This order can be explained by the nature of the group
and the p-conjugated length in p-spacer part.
Comparing C2/C3 and C4/C5, we remark a slight
decrease of gap energy when we replace furan by
thiophene, this may be attributed to the electronega-
tivity of oxygen (in furan) which is lesser than those of
sulfur atom (in thiophene).
On the other hand, to evaluate the possibility of the
electron transfer from the LUMO levels or studied
compounds in the excited state to LUMO of the
acceptor [6.6]-phenyl-C61-butyric acid methyl ester
(PCBM) or to conduction band TiO2, it's important to
compare their LUMO levels with the PCBM's LUMO
and the conduction band of TiO2. As shown in Fig. 4,
we note that the LUMOs levels of all dyes are higher
than that of PCBM (3.2 eV) [16] and of the con-
duction band of semiconductor TiO2 (4.0 eV) [17].
This shows a good electron injection from these dyes
to the acceptors PCBM and TiO2, indicating that these
dyes may be good candidates for application in
photovoltaic devices.
The conversion efficiency (h) from sunlight to
electricity in solar cell devices is determined by the
short-circuit current density (Jsc), the open-circuit
photovoltage (Voc), the fill factor (FF) and incident
solar power (Pinc). The h can be calculated according
to following Eq. (1) [18]:
JSC VOC FF
h¼ ð1Þ
Pinc
The maximum open circuit voltage (Voc) is an
important photovoltaic parameter that can be
VOC ¼ EDonor   EAcceptor   0:3
HOMO LUMO ð2Þ
While in DSSCs, Voc can be approximately esti-
mated as the difference energy between LUMO of the
dye and conduction band (CB) of the semiconductor
TiO2 (ECB ¼ 4.0 eV):
VOC ¼ ELUMO
dye
 ECB ð3Þ
Table 2 presents the obtained values of Voc of the
studied dyes calculated according to Eqs. (2) and (3)
range from 1.54 eV to 1.67 eV for PCBM and range
from 2.60 eV to 2.88 eV for TiO2. These values are
positive; this suggests that the electron transfer will be
easy from the studied compounds Ci to PCBM or TiO2.
Further, these values are sufficient to obtain the high
efficient electron injection. Moreover, these com-
pounds can be used as sensitizers because of the
electron injection process from the excited molecule to
the condition band of PCBM (or TiO2).
Another parameter denoted aI determined by the
difference between the LUMO energy levels of the
studied dyes Ci and the LUMO energy level of PCBM
[21]:
ai ¼ ELUMO
Acceptor
 ELUMO
Donor
ð4Þ
As shown in Table 3, the obtained values of aI were
in the range of (0.3454e0,624 eV). This indicates that
all LUMO level from all compounds is placed on
LUMO level of PCBM. Indeed, we deduce that all
compounds are likely to be injected in the excited state.
Based on Scharber model [22], the maximum power
conversion efficiency of the photovoltaic solar cell
with C4/PBCM as an active layer can be attained 8%
(see Fig. 5).
3.3. Absorption properties

Table 1 To study the electronic transitions and optical

Electronic properties parameters (HOMO, LUMO and Egap) obtained
by B3LYP/6-31G(d) of the studied molecules.
properties of the studied dyes, TD-DFT calculations
were performed with B3LYP functional and 6-31G (d)
Compounds EHOMO (eV) ELUMO (eV) Egap (eV)
basis set. The calculated transition energies of Ci for
C1 4.98 2.60 2.38 the absorption wavelength (labs), vertical excitation
C2 4.86 2.64 2.21
C3 4.90 2.79 2.10
energy (Eex), oscillator strength (O.S) and the transi-
C4 4.77 2.74 2.02 tion character of these dyes are listed in Table 3. UV-
C5 4.88 2.88 2.00 VIS absorption spectra of Ci dyes simulated at TD-
80 A. El alamy et al. / Karbala International Journal of Modern Science 3 (2017) 75e82

Fig. 4. HOMO and LUMO of the studied compounds, ITO, TiO2 and PCBM energy levels.

DFT/6-31G(d) level is located in the 200e1000 nm as

Table 2 shown in Fig. 6. These absorption spectra show the
Energy values of EHOMO, ELUMO and the open circuit voltage Voc by presence of one peak range from 445.32 to 498.50 nm.
eV.
In a comment, the transition S0 / S2 with high
Compounds EHOMO ELUMO Voc (eV) ai (eV)/PCBM* oscillator strength corresponds generally to the transi-
(eV) (eV) PCBM TiO2 tion HOMO  1 / LUMO. The maximum absorption
C1 4.9832 2.6015 1.5572 2.6015 0,6245 wavelength of C4 dye is 498.50 nm. As shown, the
C2 4.8600 2.6434 1,6340 2.6434 0,5826 maximum absorption wavelength shows a bath-
C3 4.9003 2.7992 1.6743 2.7992 0,4268 ochromic shift in the following order
C4 4.7701 2.7434 1.5441 2.7434 0,4826
C5 4.8815 2.8806 1.6555 2.8806 0.3454
C1 / C2 / C3 / C5 / C4. This can be due to the
PCBM 5.9850 3.2260 e e e increasing of conjugation lengths through the p-spacer
*aI ¼ ELUMO (Donor)  ELUMO (PCBM); (The donor compounds part, going from C1 to C5. Thus, replacing furan by
are Ci). thiophene groups in C2/C3 and C4/C5 increases the

Table 3
Data absorption spectra obtained by TD/DFT method for the compounds studied in the optimized geometries at B3LYP/6-31G(d).
Compounds Electronic transitions labs (nm) Eex (eV) O.S (eV) Transition (%)
C1 S0 / S1 645.34 1.9212 0.3981 HOMO / LUMO (100%)
S0 / S2 445.32 2.7841 1.1654 HOMO  1 / LUMO (88%)
S0 / S3 413.73 2.9967 0.6038 HOMO / LUMO þ 1 (84%)
C2 S0 / S1 611.20 2.0285 0.4104 HOMO / LUMO (99%)
S0 / S2 472.98 2.6214 1.3346 HOMO  1 / LUMO (91%)
S0 / S3 422.19 2.9367 0.6532 HOMO / LUMO þ 1 (83%)
C3 S0 / S1 644.74 1.9230 0.4111 HOMO / LUMO (100%)
S0 / S2 481.62 2.5743 1.5745 HOMO  1 / LUMO (92%)
S0 / S3 424.92 2.9178 0.7479 HOMO / LUMO þ 1 (78%)
C4 S0 / S1 670.25 1.8498 0.3718 HOMO / LUMO (99%)
S0 / S2 498.50 2.4871 1.1823 HOMO  1 / LUMO (87%)
S0 / S3 467.40 2.6526 0.8787 HOMO / LUMO þ 1 (74%)
C5 S0 / S1 675.03 1.8367 0.4092 HOMO / LUMO (99%)
S0 / S2 514.92 2.4078 1.2015 HOMO  1 / LUMO (94%)
S0 / S3 468.18 2.6482 1.3899 HOMO / LUMO þ 1 (78%)
 A. El alamy et al. / Karbala International Journal of Modern Science 3 (2017) 75e82 81

Fig. 5. Contour plots showing the energy-conversion efficiency of the studied compounds.

Fig. 6. The absorption spectra lmax of the studied compounds.

maximum absorption wavelength that can be explained
by the strong electron donating of thiophene.
4. Conclusion
In this work, the optimized geometries, electronic
and optical properties of five new DepeA dyes C1,
C2, C3, C4, C4, and C5 were investigated by using
DFT/TD-DFT. Based on the ground state geometry, we
note that all stable conformations are quasi-planar. The
HOMOeLUMO energy gaps of C1, C2, C3, C4, C4,
and C5 were calculated at DF/B3LYP/6-31G(d) level
are 2.54, 2.38, 2.21, 2.10, 2.02 and 2.00 eV respec-
tively. We remark that the energy gaps differ slightly
and decrease in the following order
C5 < C4 < C3 < C2 < C1. This is probably due to the
effect of the conjugated length from the studied com-
pounds. Therefore the calculated values of Voc/PCBM
or/TiO2 of our dyes are sufficient for a possible effi-
cient electron injection from the donor to the acceptor.
82 A. El alamy et al. / Karbala International Journal of Modern Science 3 (2017) 75e82
Using TD-B3LYP/6-31G (d) method, the obtained
UVevis absorption maximums are in the range of
445e498 nm.
According to our computational study, we sug-
gested that these dyes were good candidates for DSSCs
applications. Finally, the procedures of theoretical
calculations can be employed to predict the electronic
and optical properties of the other compounds and
further to design novel materials for organic solar cells.
Acknowledgements
We are grateful to the “Association Marocaine des
Chimistes Theoriciens” (AMCT) for its pertinent help
concerning the programs.
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