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An efficient end-capped engineering of pyrrole-based acceptor molecules for high-performance organic solar cells

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Abstract

Context

Various innovative molecules have been designed and explored for use in organic photovoltaics. In this study, we devised novel molecules (KZ1–KZ7) specifically for organic solar cells (OSCs). The newly formulated acceptor compounds possess a lower bandgap (Eg = 1.85–2.02), along with bathochromic shift (λmax = 713–788 nm) compared to the reference (Eg = 2.04 eV and λmax = 774 nm). Moreover, the FMO results identified the distinct charge transfer from HOMO to LUMO, which was strongly corroborated by the TDM maps. Similarly, the new designed molecules show less excitation energy (Ex = 1.31–1.54(gas)) than reference (Ex = 1.72). Likewise, all designed molecules (KZ1–KZ7) have demonstrated an analogous open circuit voltage (Voc) with the donor polymer PTB7-Th. All seven designed molecules (KZ1–KZ7) exhibited more fill factor ranging from 97.08 to 97.29 than reference 95.25 and PCE of between 8 and 20% at short circuit current densities of 9, 12, and 15 mA cm−2. Overall, the findings support that designed molecules can be potential molecules for future practical applications.

Methods

Geometric calculations were conducted with Gaussian 09W software, and the findings were visualized using Gauss View software. DFT and TD-DFT were employed to evaluate various parameters for R and designed molecules (KZ1–KZ7). Firstly, four functionals including B3LYP, CAM-B3LYP, MPW1PW91, and ωB97XD with 6-31G(d,p) DFT level were applied to R to decide the best level for results. After appropriate analysis, the MPW1PW91/6-31G(d,p) was selected for further examination by comparing the experimental and DFT-based absorption graphs of R. External and internal reorganization energy are the two main factors contributing to reorganization energy. External energy refers to changes in external environment, while internal energy deals with information related to internal geometrical symmetry or the internal environment. The effect of outside factors or external reorganizational energy is omitted because it creates too little change.

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Data availability

Data supporting the previously stated findings are available upon request. Queries should be directed to the relevant author.

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Acknowledgements

The authors are highly acknowledged to the University of Okara, for providing technical support for this project. We are also thankful to the COMSAT University Islamabad, Abbottabad, Pakistan, for providing computational facility support.

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Authors and Affiliations

  1. Department of Chemistry, National Taiwan University, Section 4, Roosevelt Rd, Taipei, 10617, Taiwan

    Kainat Atiq

  2. Institute of Physics, Academia Sinica, 128 Academia Road, Section 2, Nankang, Taipei, 11529, Taiwan

    Kainat Atiq

  3. Department of Chemistry, University of Okara, Okara, 56300, Pakistan

    Malik Muhammad Asif Iqbal, Talha Hassan & Riaz Hussain

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  1. Kainat Atiq
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  2. Malik Muhammad Asif Iqbal
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  3. Talha Hassan
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Contributions

KA: validation, visualization, formal analysis, writing. TH: visualization, validation, methodology, writing—original draft. MMAI: conceptualization, project administration, data curation, resources, supervision, software, paper editing. RH: data analysis, data curation, visualization.

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Correspondence to Malik Muhammad Asif Iqbal or Riaz Hussain.

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Atiq, K., Iqbal, M.M.A., Hassan, T. et al. An efficient end-capped engineering of pyrrole-based acceptor molecules for high-performance organic solar cells. J Mol Model 30, 13 (2024). https://doi.org/10.1007/s00894-023-05799-8

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