Chemical Physics Letters 831 (2023) 140852

Contents lists available at ScienceDirect

Chemical Physics Letters

journal homepage: www.elsevier.com/locate/cplett

Synthetic accessibility-informed designing of efficient organic

semi-conductors for organic solar cells
Beriham Basha a, Farooq Ahmad b, *, Misbah Sehar Abbasi c, Tayyaba Najam d,
Syed Shoaib Ahmad Shah e, Z.A. Alrowaili f, M.S. Al-Buriahi g
a
Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia
b
State Key Laboratory of Chemistry and Utilization of Carbon-Based Energy Resources, College of Chemistry, Xinjiang University, Urumqi, China
c
College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China
d
Institute of Advanced Study, Shenzhen University, Shenzhen, China
e
Department of Chemistry, School of Natural Sciences, National University of Sciences and Technology, Islamabad, 44000, Pakistan
f
Department of Physics, College of Science, Jouf University, P.O. Box: 2014, Sakaka, Saudi Arabia
g
Department of Physics, Sakarya University, Sakarya, Turkey

A R T I C L E I N F O A B S T R A C T

Keywords: Modern computer-assisted synthesis offers solid support for easy virtual screening of easily synthesizable com­
Synthetic accessibility pounds. By using the synthetic accessibility score this restriction may be bypassed. In the present work, a
Computer-assisted synthesis planning chemical space of organic semi-conductors is generated. Synthetic accessibility of generated organic semi-
Organic solar cells
conductors is studied using Synthetic accessibility (SA) score and Synthetic Bayesian classifier (SYBA) score.
Machine learning
These methods are very fast. A significance difference is observed between results obtained from two groups. The
distribution of predicted scores using two methods is also different. More research is required in this field.
Generated organic semi-conductors are screened on the basis of calculated scores. This study is indicating the
potential of synthetic accessibility scores in the virtual screening. These faster methods are ideal for large scale
screening.

1. Introduction opportunities for their incorporation into different applications such as

Solar energy is an intriguing alternative to traditional power sources
owing to its availability, flexibility, and sustainable nature [1,2]. By
means of photovoltaics (PV) technology, we can harness this solar en­
ergy and convert it to electricity. Over the years, successive milestones
have been achieved by photovoltaics in the generation of solar cells.
Among various generations, organic solar cells (OSCs) being the fourth
generation has attracted plenty of attention recently. In contrast to their
inorganic counterparts, for example silicon-based solar cells, OSCs use
organic materials to absorb the light and convert it into electricity [3,4].
Numerous benefits come with this novel technique, such as the ability
for large-scale manufacturing, flexible, lightweight design, and low-cost
production. A key advantage of organic solar cells is that they can be
processed using solution-based methods. Because of this, OSCs may be
fabricated at low cost by employing technologies like printing or coating
that are ideal for mass production [5]. Additionally, the development of
lightweight, flexible solar cells made of organic materials open up new
wearable electronics, portable gadgets, and building-integrated
photovoltaics.
The active layer of OSCs play an essential function in absorbing light,
producing charge carriers (holes and electrons), and enabling their
effective separation and transportation [6]. Typically, the active layer is
composed of organic semiconducting materials with unique features
that make it more convenient to convert light energy into electrical
energy. Organic semiconductors display semiconducting characteristics
but are made of molecules with a carbon basis. These semi-conductors
are typically conjugated polymers or small molecules [7,8]. Due to
their distinct electronic properties, these materials can conduct elec­
tricity to some extent, but not as effectively as conventional inorganic
semiconductors can do. Generally, organic solar cells combine two
different kinds of organic semiconductors: electron donor materials and
electron acceptor materials. When light is absorbed by the donor ma­
terial, it liberates electrons that are captured by the acceptor materials,
which provide effective charge separation. Their capacities for donating

* Corresponding author.
E-mail address: ahmadchemist@hotmail.com (F. Ahmad).

https://doi.org/10.1016/j.cplett.2023.140852
Received 27 July 2023; Received in revised form 7 September 2023; Accepted 24 September 2023
Available online 25 September 2023
0009-2614/© 2023 Elsevier B.V. All rights reserved.
B. Basha et al. Chemical Physics Letters 831 (2023) 140852

Fig. 1. Building blocks used to design semi-conductors.

and absorbing electrons are affected by energy levels.
Semiconducting polymers comprised of extended chains (macro­
molecules) are made of repeating units called monomers. These poly­
mers feature a conjugated π-electron system extending along their
backbone, which makes them relatively good conductors of electricity.
Their backbones have single and multiple bonds, resulting in a continual
network of overlapping π-orbitals. On excitation, charge carriers (elec­
trons and holes) can migrate in this delocalized π-electron system.
Despite the fact that semiconducting polymers typically have less
mobility than inorganic semiconductors, improvements in materials and

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B. Basha et al.
Fig. 2. Distribution of SA score.
Fig. 3. Distribution of SYBA score.
device engineering have greatly enhanced their performance. Due to
their tunability, semiconducting polymers can have their properties
tailored for particular purposes, and ongoing study is expanding both
their performance and the variety of applications that might be used
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Chemical Physics Letters 831 (2023) 140852
for organic electronics.
For designing the efficient solar cells, there is extensive chemical
space need to be tested [9]. However, extensive availability of chemical
space also making it impractical to utilize all the possible chemical
space. For effectively utilizing the chemical space, theoretical and
experimental chemists need approaches for exploring the chemical
space for information guided designing organic solar cells. Therefore,
computational simulations for exploring chemical space for designing
molecules from scratch [10,11]. A fundamental prerequisite for invari­
ably designed efficient compounds is their synthetic accessibility. Syn­
thetic accessibility is commonly incorporated into invariably designing
series by devoting chemical strategies that influence an assembly pro­
cess [12].
Computer-assisted learning of synthetic accessibility plays a signifi­
cant role in streamlining and optimizing the synthesis planning process.
It includes utilizing computational calculations, artificial intelligence
(AI), and computerized reasoning to assess and foresee the straightfor­
wardness and attainability of orchestrating natural mixtures. One crit­
ical benefit of synthetic accessibility is its fast speed [13].
Computational models can be prepared to assess the success of different
synthesis routes [14]. By coordinating information from different
sources, including response data sets, retrosynthetic examination, and
compound standards, computational models can propose imaginative
manufactured courses that may not be promptly clear to human scien­
tists [15].
Computer-assisted learning of synthetic accessibility (SA) has proven
its effectiveness in drug design. The SA score can provide fast and precise
grouping of the synthesizability of organic semi-conductors. By using AI
calculations and retrosynthetic arranging, the RA score predicts the ease
of synthesis of a compound in light of different factors like response
accessibility, reactivity of utilitarian gatherings, and availability of
beginning materials.
The aim of this study is to implement the theoretical methods based
on the synthetic accessibility score informed designing of the organic
semiconductor molecules through extensive searching the chemical
space. The difference between the results of two methods is discussed.
Chemical space visualization is also used to analyze the dispersion of
calculated scores.
2. Computational methods
2.1. Designing of organic semi-conductors
New organic semi-conductors are designed using RDKit [16].
Breaking Retrosynthetically Interesting Chemical Substructures (BRICS)
approach. It is very useful approach to designed controlled number of
molecules. It breaks and joined the molecules on the basis of predefined
rules. We have produced 10,000 semi-conductors using selected build­
ing blocks.
2.2. Synthetic accessibility calculations
Synthetic accessibility is calculated using two methods: Synthetic
accessibility (SA) score and Synthetic Bayesian classifier (SYBA) score.
Synthetic accessibility (SA) score is calculated using RDKit. SYBA score
is calculated using Synthetic Bayesian classifier (SYBA) [17]. The
chemical structures of generated organic semi-conductors in Simplified
Molecular Input Line Entry System (smiles) format are used as input.
Above software have provided synthetic accessibility score that is unit
B. Basha et al.
Fig. 4. t-SNE plot for SA score of generated organic semi-conductors.
less parameter.
2.3. Similarity analysis
The clustering and heat map is used to performed the chemical
similarity analysis to understand structural behavior. Extended Con­
nectivity Fingerprints of diameter 4 (ECFP4) is used for this purpose
[18]. In first step, fingerprints are generated from chemical structures. In
second step, similarity is represented using a similarity coefficient, its
values ranging from 0 (i.e., molecules are considered as totally different)
to 1 (i.e., molecules are considered as identical). In third step, results are
expressed using cluster and heatmap.
3. Results and discussion
3.1. Designing of organic semi-conductors
Organic semi-conductors are gradually being used as the functional
coating in extensive series of latest technologies [19–22]. The designing
of organic semi-conductors is an exciting and rapidly evolving field of
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Chemical Physics Letters 831 (2023) 140852
research [23,24]. Organic semi-conductors are the origin of evolving
optoelectronic technologies for example plastic solar cells and flexible
transistors [25]. Polymeric materials are also stimulating because of the
statistical depiction of the typical number of reiterating units [26,27].
Device efficiency, though important for functional applications, poorly
imitate the realization of molecular scheme. The variety of synthetic
organic chemistry facilitates the ingredients to be tweaked such that
they can be integrated into numerous applications [28–30]. The func­
tioning of organic semi-conductors can be altered by refining their
compositional components. Judicious molecular design helps to regu­
late frontier molecular orbital energy levels and influence performance
of organic semi-conductors in solar cell devices [31–33]. Molecular
design plays a vital function in rising organic semi-conductors for
electronic devices in existing and incipient tools [34,35]. By directing
the ideal molecular design of organic semi-conductors, we can expand
their functioning and generate new multipurpose materials in countless
arenas [36,37]. We have selected electron-rich and electron-deficient
groups to design organic semi-conductors. Chemical structures of
these groups are given in Fig. 1. A variety of building of blocks are
selected to design the organic semi-conductors of all types. These
B. Basha et al.
Fig. 5. t-SNE plot for SYBA score of generated organic semi-conductors.
building blocks are famous and easily synthesizable.
3.2. Synthetic accessibility
There are methods to study the synthetic accessibility. The accuracy
of these methods cannot be very high. Therefore, we have selected two
methods. One is synthetic accessibility score (SAScore)[38] and other is
Synthetic Bayesian Accessibility (SYBA) [17]. SA Score is rapid tech­
nique to learn the synthetic accessibility assessment, through the anal­
ysis of ECFP4 [46] components acquired from one million compounds
casually selected from the PubChem database [39]. The rationale of
measuring the SA score based on the occurrence of molecular compo­
nent in the PubChem database or any database, it has the confirmed
contribution in controlling the specific functionality with precision fol­
lowed by the specific synthetic route. In this, every molecular compo­
nent was assigned a numerical value with frequent components
constitute positive scores and non/less-frequent components have
negative value. Lesser the SA values, higher the synthetic possibility
(easy to make) of the particular molecule and vice versa. However, we
should bear in mind 6.0 is considered [38] threshold to classify easy- and
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Chemical Physics Letters 831 (2023) 140852
hard-to-synthesize compounds. While the Synthetic Bayesian accessi­
bility (SYBA) works on Bernoulli naïve Bayes classifier. In SYBA classi­
fier, a model was trained of already synthesized molecules (easy to
synthesize) and hypothetical molecules. Easy to synthesized molecules
was randomly grouped from the ZINC database [40] and the hypo­
thetical group of molecules was created from an easy-to-synthesize by
Nonpher tool [41] by continuously adding/removing of atom or bond
until certain design and complexity threshold. Molecules with negative
SYBA score are considered difficult to synthesize and molecules with
positive SYBA score are considered easy to synthesize. The distribution
of calculated SA score is given in Fig. 2. A significant majority of organic
semi-conductors have shown high SA score. The distribution of SYBA
score is given in Fig. 3. Here values are more evenly distributed. There is
significant difference between the behavior of two methods.
3.3. Chemical space visualization
Chemical space visualization is very important in designing mole­
cules and t-distributed stochastic neighbor embedding (t-SNE) is one of
the best methods [42–44]. t-SNE works by reducing the dimensionality
B. Basha et al. Chemical Physics Letters 831 (2023) 140852

Fig. 6. Structures of selected organic semi-conductors 1–10.

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B. Basha et al. Chemical Physics Letters 831 (2023) 140852

Fig. 7. Structures of selected organic semi-conductors 11–20.

which is necessary for the visualizing high-dimensional chemical space. SYBA score is shown in Fig. 5. SYBA scores are also dispersed in nature.
Fig. 4 shows t-SNE plot showing SA score. Each dot on a t-SNE plot
characterizes a molecule. However, similarity with other molecules
3.4. Screening of organic semi-conductors
indicated by the location of a molecules on t-SNE plot. The distance
between similar molecules is placed together while dissimilar molecules
The chanced availability of large number of organic compounds
are placed farther apart. We can see multiple groups in t-SNE plot.
makes it difficult to synthesized and fabricated all the compounds for
Usually, organic semi-conductors have high SA values. t-SNE plot for
photovoltaic applications [45–47]. We have screened the generated

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B. Basha et al. Chemical Physics Letters 831 (2023) 140852

Fig. 8. Structures of selected organic semi-conductors 21–30.

organic semi-conductors on the basis of synthetic accessibility scores. As approach will decrease the chances of error. The chemical structures of
we have calculated types of scores. We have selected the organic semi- top 30 organic semi-conductors are given in Figs. 6-8. SA scores and
conductors that are easy to synthesize according to both scores. This SYBA scores are given in Table 1.

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B. Basha et al. Chemical Physics Letters 831 (2023) 140852

Table 1
Synthetic accessibility score of selected organic semiconductor molecules 1–30.
Name SA Score SYBA Score

1 1 31.73
2 1 31.73
3 1 21.15
4 1 21.15
5 1.73 17.2
6 1.73 17.2
7 1.73 17.2
8 1.73 17.2
9 1.73 17.2
10 1.73 17.2
11 1.78 30.08
12 2.11 25.4
13 2.11 25.4
14 2.11 25.4
15 2.11 25.4
16 2.11 24.02
17 2.31 32.03
18 2.58 27.77
19 2.58 27.77
20 2.58 26.39
21 2.59 5.28
22 2.62 14.79
23 2.62 14.1
24 2.71 5.84
25 2.79 34.71
26 2.79 34.71
27 2.81 29.48
28 3 22.32
29 3 22.32
30 3 22.32

3.5. Similarity analysis

Clustering is a crucial tool for grouping data points based on simi­

larities and dissimilarities [48,49]. It is a useful technique to find groups
in data. This approach can be utilized to identify outliers in datasets of
given molecules. This technique can be used to analyze the similarity
behavior of targeted molecules among other properties. Clustering can
be based on most common substructures, graph properties, or binary
fingerprints. Fig. 9 shows the clustering of compounds of series A based
on similarity. The majority of selected organic semi-conductors are
belonged to one group that is indicating that these organic semi-
conductors are highly similar.
The heatmap is a visual representation of the similarity between
compounds. The data is represented in a heatmap by shades of yellow
and blue, where darker colors indicate a greater amount of similarity.
Fig. 10 shows the heatmap of similarity between selected organic semi-
conductors. Similarity values are fall between 0.88 and 1. This is indi­
cating high similarity.

4. Conclusion

In this study, we explore the easily synthesizable OSC molecules by Fig. 9. Clustering of organic semi-conductors on the basis of similarity.
exploring chemical space using two theoretical methods such as SA score
and SYBA score. The results indicate that SA and SYBA are the effective
the time and resources required for experimental synthesis. Our findings
strategies to screen generated organic semi-conductors and prioritize on
stimulate the further research in exploring the computational tactics for
the basis of their higher SA of virtually generated molecules. This
discovery of novel OSCs and other molecules with tailored properties.
screening procedure benefits in narrowing down to the molecules that
are beyond prospective to be synthesized successfully, thereby reducing

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B. Basha et al.
Fig. 10. Heatmap of similarity between organic semi-conductors.
CRediT authorship contribution statement
Beriham Basha: Methodology, Investigation, Writing – review &
editing, Funding acquisition. Farooq Ahmad: Software, Visualization,
Writing – review & editing, Supervision. Misbah Sehar Abbasi: Writing
– original draft, Software, Formal analysis, Writing – review & editing.
Tayyaba Najam: Software, Visualization, Writing – review & editing.
Syed Shoaib Ahmad Shah: Software, Formal analysis, Writing – review
& editing. Z.A. Alrowaili: Writing – review & editing. M.S. Al-Buriahi:
Writing – review & editing.
Declaration of Competing Interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Data availability
Data will be made available on request.
Acknowledgements
The authors express their gratitude to Princess Nourah bint Abdul­
rahman University Researchers Supporting Project number
(PNURSP2023R326), Princess Nourah bint Abdulrahman University,
Riyadh, Saudi Arabia. This work was supported by TianChi Talent
funding of Xinjiang Uygur Autonomous Region, Urumqi, China.
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Chemical Physics Letters 831 (2023) 140852
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