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

  • Usman AliEmail author
  • Ayesha JavedEmail author
  • Amanullah
  • Muhammad Shoaib
  • Muhammad Kashif
  • Ali Raza
  • Shi-Bo Cheng
  • Javed Iqbal


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).


Frontier molecular orbitals Di-flouro substituted benzene ring Absorption bands % RD Transition dipole moment 



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).

Compliance with ethical standards

Conflict of interest

The authors have no conflict of interest.

Supplementary material

11082_2019_2047_MOESM1_ESM.docx (303 kb)
Supplementary material 1 (DOCX 303 kb)


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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Key Laboratory of Organic SolidsInstitute of Chemistry Chinese Academy of ScienceBeijingPeople’s Republic of China
  2. 2.Department of ChemistryUniversity of AgricultureFaisalabadPakistan
  3. 3.Department of PhysicsUniversity of AgricultureFaisalabadPakistan
  4. 4.School of Chemistry and Chemical EngineeringShandong UniversityJinanPeople’s Republic of China
  5. 5.Punjab Bio-energy InstituteUniversity of AgricultureFaisalabadPakistan

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