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2. Journal of Molecular Modeling
3. Article
HIGH ELECTRON MOBILITY DUE TO EXTRA Π-CONJUGATION IN THE END-CAPPED UNITS OF
NON-FULLERENE ACCEPTOR MOLECULES: A DFT/TD-DFT-BASED PREDICTION
* Original Paper
* Published: 26 August 2022
* Volume 28, article number 278, (2022)
* Cite this article
Journal of Molecular Modeling Aims and scope Submit manuscript
* Malik Muhammad Asif Iqbal1,
* Muhammad Yasir Mehboob ORCID: orcid.org/0000-0002-7143-11291,
* Talha Hassan1,
* Muhammad Shahzeb Khan2 &
* …
* Muhammad Arshad3
Show authors
* 473 Accesses
* 13 Citations
* Explore all metrics
ABSTRACT
A combination of high open-circuit voltage (Voc) and short-circuit current
density (Jsc) typically creates effective organic solar cells (OSCs). To enhance
the open-circuit voltage, we have designed three new fullerene-free acceptor
molecules with elongated π-conjugation in the end-capped units. Y-series-based
newly designed molecules (CPSS-4F, CPSS-4Cl, CPSS-4CN) exhibited a narrow energy
bandgap with high electron mobility. Red shift in the absorption spectrum with
high intensities is also noted for designed molecules. Low binding and
excitation energies of designed molecules favor easy excitation of exciton in
the excited state. Further, CPSS-4F, CPSS-4Cl, and CPSS-4CN exhibited better
open-circuit voltage with favorable molecular orbitals contributions. Transition
density analysis (TDM) was also performed to locate the total transitions in the
designed molecules. Outcomes of all analyses suggested that designed molecules
are effective contributors to the active layer of organic solar cells.
GRAPHICAL ABSTRACT
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Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
SIMILAR CONTENT BEING VIEWED BY OTHERS
QUANTUM CHEMICAL DESIGNING OF NOVEL FULLERENE-FREE ACCEPTOR MOLECULES FOR
ORGANIC SOLAR CELL APPLICATIONS
Article 24 February 2022
MOLECULAR DESIGN OF D–Π–A–Π–D SMALL MOLECULE DONOR MATERIALS WITH NARROW ENERGY
GAP FOR ORGANIC SOLAR CELLS APPLICATIONS
Article 05 August 2023
AN EFFICIENT END-CAPPED ENGINEERING OF PYRROLE-BASED ACCEPTOR MOLECULES FOR
HIGH-PERFORMANCE ORGANIC SOLAR CELLS
Article 16 December 2023
DATA AVAILABILITY
The data of this finding is available on request and requests should be made to
corresponding author. In addition, optimized Cartesian coordinates of all
studied systems are present in supporting information file.
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AUTHOR INFORMATION
AUTHORS AND AFFILIATIONS
1. Department of Chemistry, University of Okara, Okara, 56300, Pakistan
Malik Muhammad Asif Iqbal, Muhammad Yasir Mehboob & Talha Hassan
2. Department of Chemistry and Technology of Functional Materials, Faculty of
Chemistry, Gdansk University of Technology, Narutowicza 11/12, 80-233,
Gdansk, Poland
Muhammad Shahzeb Khan
3. Department of Chemistry, National Sun Yat-Sen University, 70 Lien-Hai Road,
Kaohsiung, 80424, Taiwan
Muhammad Arshad
Authors
1. Malik Muhammad Asif Iqbal
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2. Muhammad Yasir Mehboob
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3. Talha Hassan
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4. Muhammad Shahzeb Khan
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5. Muhammad Arshad
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CONTRIBUTIONS
Malik Muhammad Asif Iqbal: Validation, visualization, formal analysis,
writing—original draft. Muhammad Yasir Mehboob: Resources, supervision,
software. Talha Hassan: Software, investigation, writing—review and editing.
CORRESPONDING AUTHOR
Correspondence to Muhammad Yasir Mehboob.
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The authors declare no competing interests.
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CITE THIS ARTICLE
Iqbal, M.M.A., Mehboob, M.Y., Hassan, T. et al. High electron mobility due to
extra π-conjugation in the end-capped units of non-fullerene acceptor molecules:
a DFT/TD-DFT-based prediction. J Mol Model 28, 278 (2022).
https://doi.org/10.1007/s00894-022-05283-9
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* Received: 12 April 2022
* Accepted: 19 August 2022
* Published: 26 August 2022
* DOI: https://doi.org/10.1007/s00894-022-05283-9
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* PCE
* Electron mobility
* Active layer
* OSCs
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