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Theoretical design and evaluation of efficient small donor molecules for organic solar cells

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Abstract

Context

The development of high-efficiency photovoltaic devices is the need of time with increasing demand for energy. Herein, we designed seven small molecule donors (SMDs) with A-π-D-π-A backbones containing various acceptor groups for high-efficiency organic solar cells (OSCs). Molecular engineering was performed by substituting the acceptor group in the synthesized compound (BPR) with another highly efficient acceptor group to improve the photoelectric performance of the molecule.

Method

The photovoltaic, optoelectronic, and photophysical properties of the proposed compounds (BP1–BP7) were investigated in comparison to BPR using DFT and TD-DFT at MPW1PW91/6-311G(d,p) level of theory. All molecules we designed have red-shifted absorption spectra. The modification of the acceptor fragment of the BPR resulted in a reduced HOMO–LUMO energy gap; thus, the designed compounds (BP1–BP7) had improved optoelectronic responses as compared with the BPR molecule. Various key factors that are crucial for efficient SMDs such as exciton binding energy, frontier molecular orbitals (FMOs), absorption maximum (λmax), open circuit voltage (VOC), dipole moment (μ), excitation charge mobilities, and the transition density matrix of (BPR, BP1–BP7) have also been studied. Low reorganizational energy (holes and electrons) values provide high charge mobility, and all the designed compounds are efficient in this regard. Here, BP6 exhibits low excitation energy (1.66 eV), highest open circuit voltage (2.00 V), normalized VOC (77.23), and fill factor (0.931). Consequently, the superiority of the designed molecules advises experimenters to envision future developments in extremely effective OSC devices.

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, People’s Republic of China

    Adeel Mubarik, Faiza Shafiq, Hao-Ran Wang, Jun Jiang & Xue-Hai Ju

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  1. Adeel Mubarik
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  2. Faiza Shafiq
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  3. Hao-Ran Wang
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  4. Jun Jiang
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  5. Xue-Hai Ju
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AM: conceptualization, methodology, software, investigation, formal analysis, writing—original draft; FS: data curation, writing—original draft; H-RW: visualization, investigation, writing—review and editing; JJ: resources, supervision; software, validation; X-HJ: conceptualization, resources, supervision, writing—review and editing.

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Correspondence to Xue-Hai Ju.

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Mubarik, A., Shafiq, F., Wang, HR. et al. Theoretical design and evaluation of efficient small donor molecules for organic solar cells. J Mol Model 29, 373 (2023). https://doi.org/10.1007/s00894-023-05782-3

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