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Designing difluoro substituted benzene ring based fullerene free acceptors for small Naphthalene Di-Imide based molecules with DFT approaches

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Abstract

Herein current research work, we designed four new acceptor materials for small solar cell molecules with Naphthalene Di-Imide central unit by employing the wB97xd/6-31 G (d,p) and TD-wB97xd/6-31 G (d,p) level of density functional theories. Absorption properties of designed materials are excellent between the 400 nm to 510 nm with chloroform solvent and 340 nm to 490 nm in gas phase, small reorganization energy values 0.0163–0.0172 eV for electron (λe) and 0.0205–0.0257 eV for hole transfer (λh), large expected open circuit voltages (Voc) from 3.60 to 4.53 eV with respect to [6, 6]-phenyl-C61-butyric acid methyl ester (PCBM), high dipole moment strength ranging from 4.0199 to 8.9647 Debye in excited state and 3.3847 Debye to 7.2632 Debye in ground state which are very helpful for the further construction of organic solar cell (OSC) devices with improved and better power conversion efficiencies (PCEs).

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Acknowledgements

These computations/simulations/[SIMILAR] analysis performed supported by the Punjab Bio-Energy Institute (PBI), Faisalabad, University of Agriculture, Faisalabad (UAF), 38040, Pakistan and Taishan Scholars Project of Shandong Province (ts201712011).

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Authors and Affiliations

  1. Key Laboratory of Organic Solids, Institute of Chemistry Chinese Academy of Science, Beijing, 100190, People’s Republic of China

    Usman Ali

  2. Department of Chemistry, University of Agriculture, Faisalabad, 38040, Pakistan

    Ayesha Javed,  Amanullah, Muhammad Shoaib & Muhammad Kashif

  3. Department of Physics, University of Agriculture, Faisalabad, 38040, Pakistan

    Ali Raza

  4. School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100, People’s Republic of China

    Shi-Bo Cheng

  5. Punjab Bio-energy Institute, University of Agriculture, Faisalabad, 38040, Pakistan

    Javed Iqbal

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  1. Usman Ali
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  2. Ayesha Javed
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  3. Amanullah
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  4. Muhammad Shoaib
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Correspondence to Usman Ali or Ayesha Javed.

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Ali, U., Javed, A., Amanullah et al. Designing difluoro substituted benzene ring based fullerene free acceptors for small Naphthalene Di-Imide based molecules with DFT approaches. Opt Quant Electron 51, 332 (2019). https://doi.org/10.1007/s11082-019-2047-x

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