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DFT and TDDFT Studies of Non-Fullerene Organometallic Based Acceptors for Organic Photovoltaics

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Abstract

Recently, non-fullerenes acceptor based solar cells have replaced the fullerenes based ones due to their higher enhanced photochemical and thermal stability. Hence, in this work, six molecules based on D–A and D–A–D topologies have been designed, where dipyridophenazine as acceptor (which is attached with a metal atom) is attached with triphenylamine as the donor fragment. In case of D–A topology based A1–A3 molecules, donor: acceptor ratio is 1:1 while in D–A–D type B1–B3 molecules it is 1:2. Computational analyses based on density functional and time-dependent density functional are carried out to investigate the effect of Ca, Mg, and Be metals in both topologies. Reduced orbital energy levels in all designed molecules refer to them as good acceptors in both topologies. Ca-complexed (A1 and B1) acceptors in both topologies after the optimal function have shown a smaller energy gap of 0.6 eV than those of reference R and all other designed molecules. In case of D–A–D topology, B1 showed a significant red-shift of 72 nm than that of R. While D–A topology-based A1 showed a more or less similar absorption wavelength like R. Besides, absorption peaks of Mg and Be-complexed molecules are stronger in the case of D–A–D topology. In a nutshell, this computational investigation approved these molecules as efficient and effective for non-fullerene organometallic based acceptors for organic solar cell devices.

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Acknowledgements

The calculations were performed in the computational chemistry laboratory at the department of chemistry, University of Agriculture Faisalabad, Pakistan. The authors highly acknowledge the Higher education commission (HEC (Grant # 21-1083/SRGP)) of Pakistan for financial and the University of Agriculture Faisalabad for technical support.

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Authors and Affiliations

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

    Shafiq-ur-Rehman, Shaista Ghafoor, Shamsa BiBi & Shaukat Ali

  2. Department of Chemistry, Government College Women University Faisalabad, Faisalabad, Pakistan

    Abida Kausar & Sadia Asim

  3. Department of Chemistry, Government College University Faisalabad, Faisalabad, Pakistan

    Asim Mansha

  4. Sulaiman Bin Abdullah Aba Al~Khail -Center for Interdisciplinary Research in Basic Sciences (SA-CIRBS), FBAS, International Islamic University, Islamabad, Pakistan

    Syeda Aaliya Shehzadi

  5. Institute of Theoretical Chemistry, Jilin University, Changchun, China

    Ran Jia

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  1. Shafiq-ur-Rehman
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Correspondence to Shamsa BiBi.

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Shafiq-ur-Rehman, Ghafoor, S., BiBi, S. et al. DFT and TDDFT Studies of Non-Fullerene Organometallic Based Acceptors for Organic Photovoltaics. J Inorg Organomet Polym 31, 1676–1687 (2021). https://doi.org/10.1007/s10904-020-01833-x

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