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