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Designing of non-fullerene 3D star-shaped acceptors for organic solar cells

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Abstract

The design and fabrication of solar cells have recently witnessed the exploration of non-fullerene-based acceptor molecules for higher efficiency. In this study, the optical and electronic properties of four new three-dimensional (3D) star-shaped acceptor molecules (M1, M2, M3, and M4) are evaluated for use as acceptor molecules in organic solar cells. These molecules contain a triphenylamine donor core with diketopyrrolopyrrole acceptor arms linked via a thiophene bridge unit. Molecules M1–M4 are characterized by different end-capped acceptor moieties, including 2-(5-methylene-6-oxo-5,6-dihydrocyclopenta-b-thiophen-4-ylidene)malononitrile (M1), 2-(2-methylene-3-oxo-2,3-dihydroinden-1-ylidene)malononitrile (M2), 2-(5-methyl-2-methylene-3-oxo-2,3-dihydroinden-1-ylidene)malononitrile (M3), and 3-methyl-5-methylnene-thioxothiazolidin-4-one (M4). The properties of the newly designed molecules were compared with a well-known reference compound R, which was recently reported as an excellent acceptor molecule for organic solar cells. Molecules M1–M4 exhibit suitable frontier molecular orbital patterns for charge mobility. M2 shows maximum absorption (λmax) at 846.8 nm in dichloromethane solvent, which is ideal for the design of transparent solar cells. A strong electron withdrawing end-capped acceptor causes a red shift in absorption spectra. All molecules are excellent for hole mobility due to a lower value of λh compared to the reference R.

Here, we have designed four new triphenylamine-based three-dimensional star-shaped electron acceptors with different electron withdrawing end-capped acceptor moieties, namely M1, M2, M3, and M4) for opto-electronic properties of organic solar cells. The designed star-shaped acceptor molecules show excellent optoelectronic properties with respect to reference compound R.

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Acknowledgments

The Computations/simulations/SIMILAR were performed on resources provided by the Swedish National Infrastructure for Computing (SNIC) at Umeå University, 901 87, Umeå, Sweden. The authors acknowledge the financial and technical support from Punjab Bio-energy Institute (PBI), University of Agriculture Faisalabad (UAF).

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Authors and Affiliations

  1. Department of Chemistry, University of Agriculture Faisalabad, 38000, Faisalabad, Pakistan

    Muhammad Ans & Javed Iqbal

  2. Punjab Bio-energy Institute, University of Agriculture, 38040, Faisalabad, Pakistan

    Javed Iqbal

  3. Department of Chemistry, Umeå University, SE-901 87, Umeå, Sweden

    Bertil Eliasson

  4. Department of Applied Chemistry, Government College University, Faisalabad, Pakistan

    Muhammad Jawwad Saif

  5. Department of Physics, University of Agriculture Faisalabad, 38000, Faisalabad, Pakistan

    Hafiz Muhammad Asif Javed

  6. Department of Chemistry, COMSAT University Islamabad, Abbottabad Campus, 22060, Abbottabad, KPK, Pakistan

    Khurshid Ayub

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  1. Muhammad Ans
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  2. Javed Iqbal
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  3. Bertil Eliasson
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  4. Muhammad Jawwad Saif
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  5. Hafiz Muhammad Asif Javed
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Correspondence to Javed Iqbal.

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Ans, M., Iqbal, J., Eliasson, B. et al. Designing of non-fullerene 3D star-shaped acceptors for organic solar cells. J Mol Model 25, 129 (2019). https://doi.org/10.1007/s00894-019-3992-9

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