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Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells

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Abstract

Development of novel materials for organic solar cells is a booming area of current research. Fused-ring electron accepters are the potential agents of revolution in organic photovoltaic devices and revealing high efficiency in organic solar cells. This study highlights the novel quad-rotor-shaped molecules as first example of efficient fused-ring non-fullerene acceptor materials with proficient photovoltaic parameters for their utilization in high-performance organic solar cells. First time, eight quad-rotor-shaped fused-ring electron accepters (QRFR-1–QRFR-8) are developed via modulating end-caps of experimentally synthesized (BFTT-TN) molecule (QRFR). Optoelectronic properties of proposed molecules are determined using frontier molecular orbitals (FMO), UV–Visible, density of state (DOS), overlap DOS (ODOS), transition density matrix (TDM) heat maps, open circuit voltage (Voc), binding energies (Eb), reorganization energy of electron (λe), hole (λh), charge transfer analysis, and compared with reference QRFR. All proposed fused-ring electron accepters disclose less energy gap and λmax in near IR region than QRFR after end-capped engineering. Highest Voc with respect to HOMOPM6–LUMOacceptor is found 1.66 V in QRFR-6 than QRFR (1.63 V). Eb values of QRFR-1–QRFR-8 are found better and comparable with QRFR. The λe is found smaller than QRFR in all molecules except QRFR-5. The proposed quad-rotor-shaped molecules exhibit proficient photovoltaic features and can serve as best candidate for organic solar cells when blended with PM6 film. This study not only enlightens the researchers to use end-capped reforms as effective tactic for designing materials, but also provides novel quad-rotor-shaped materials to experimentalist for synthesis and their usage in future application of organic solar cells.

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Funding

M. M. A. and MI express appreciation to the Deanship of Scientific Research at King Khalid University Saudi Arabia for funding through research groups program under grant number R.G.P. 2/ 109/42.

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Authors and Affiliations

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

    Fareeha Yasmeen, Muhammad Usman Alvi, Muhammad Usman Khan, Junaid Yaqoob & Riaz Hussain

  2. Department of Management Sciences, COMSATS University Islamabad, Islamabad, Pakistan

    Yusra Alvi

  3. Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia

    Mohammed Mujahid Alam & Muhammad Imran

  4. Department of Chemistry, The University of Lahore, Sargodha Campus, Sargodha, Pakistan

    Muhammad Misbah ur Rehman

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  1. Fareeha Yasmeen
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  2. Muhammad Usman Alvi
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Contributions

All authors contributed efficiently and dedicatedly in this manuscript and their credit to this manuscript is summarized as follows: Fareeha Yasmeen contributed to the writing—original draft, investigation, validation, visualization, formal analysis, acquisition, and interpretation of data. Muhammad Usman Alvi had substantial contribution to the visualization, data curation, validation, writing—review and editing, and approval of the submitted version of the manuscript. Yusra Alvi had substantial contribution to the acquisition, visualization, validation, interpretation of data, and writing—review and editing. Muhammad Usman Khan had substantial contribution to the research design, conceptualization, methodology, project administration, investigation, data curation, supervision, review and editing, and approval of the submitted version of the manuscript. Junaid Yaqoob had substantial contribution to the formal analysis, interpretation of data, validation, writing—review and editing. Riaz Hussain had substantial contributions to the visualization, data curation, validation, writing—review and editing. Mohammed Mujahid Alam had substantial contributions to the funding, acquisition, data curation, resources, investigation, writing—review and editing. Muhammad Imran had substantial contributions to the funding, acquisition, data curation, resources, investigation, writing—review and editing. Muhammad Misbah ur Rehman had substantial contributions to the revision, writing—review and editing.

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Correspondence to Muhammad Usman Alvi or Muhammad Usman Khan.

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Yasmeen, F., Alvi, M.U., Alvi, Y. et al. Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells. J Mol Model 28, 18 (2022). https://doi.org/10.1007/s00894-021-05000-y

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