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Butterfly-shaped hole transport materials with outstanding photovoltaic properties for organic solar cells

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Abstract

Recently, small molecule-based hole transport materials (SM-HTMs) drawing a tremendous attention from the scientific community to develop highly-efficient and stable organic solar cells (OSCs) devices. Because of this, scientists are interested to incorporate various kinds of modified SM-HTMs to further improve the photovoltaic performances of the solar cell devices. Herein, we adopted a unique and efficient approach to construct a better photovoltaic material according to our choice, by doing various end-capped and bridged-core modifications to further tune the photovoltaic and optoelectronic properties. For this, we specifically designed six new efficient butterflies shaped HTMs after successful molecular engineering on previously reported experimentally verified reference molecule R. All of these newly designed (FD1–FD6) HTMs were characterized theoretically by employing various density functional theory (DFT), and time-dependent-DFT approaches. The specific key features of HTMs such as, the alignment of frontier molecular orbitals (FMOs), absorption maxima, density of state (DOS), excitation and binding energy, reorganization energy, transition density matrix (TDMs), and open-circuit voltages (Voc) of these designed (FD1–FD6) materials were investigated theoretically. In addition, the theoretical characterizations of donor–acceptor (FD6-PC61BM) complex was also investigated to understand the charge transportation behavior in between donor and acceptor materials. The other all investigations revealed that our newly designed materials (FD1–FD6) are highly red-shifted with lower excitation and binding energies, and with narrower energy-gaps with great charge shifting ability as compared with reference molecule R. These theoretical characterizations for our newly molecular engineered (FD1–FD6) HTMs showed our efficient designing to further tune the photovoltaic and optoelectronic properties of the molecules. Therefore, FD1–FD6 are directed to experimentalist for future advances to fabricate highly efficient solar cells devices.

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Acknowledgements

We are highly thankful to Prof, Jae Kwan Lee from Chosun University, Republic of Korea for his useful guidance about the project and to provide his state-of-the-art lab facilities. No specific funds were received for this project.

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Authors and Affiliations

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

    Muhammad Yasir Mehboob & Riaz Hussain

  2. Graduate School, Department of Chemistry, Chosun University, Gwangju, 501-759, Republic of Korea

    Muhammad Adnan & Zobia Irshad

  3. Department of Information and Communication Engineering, Chosun University, Gwangju, 501-759, Republic of Korea

    Arshad Farhad

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  1. Muhammad Yasir Mehboob
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Optimized Cartesian coordinates of all studied molecules (R and FD1–FD6) are available in supporting information file.

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Mehboob, M.Y., Adnan, M., Hussain, R. et al. Butterfly-shaped hole transport materials with outstanding photovoltaic properties for organic solar cells. Opt Quant Electron 53, 517 (2021). https://doi.org/10.1007/s11082-021-03162-w

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