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Optical and Quantum Electronics
Erschienen in: Optical and Quantum Electronics 10/2019

01.10.2019

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

verfasst von: Usman Ali, Ayesha Javed, Amanullah, Muhammad Shoaib, Muhammad Kashif, Ali Raza, Shi-Bo Cheng, Javed Iqbal

Erschienen in: Optical and Quantum Electronics | Ausgabe 10/2019

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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).
Vorheriger Artikel Effect of the electric field induced birefringence on the slab waveguide evanescent-wave sensor sensitivity
Nächster Artikel Efficient SnO2/CuO/porous silicon nanocomposites structure for NH3 gas sensing by incorporating CuO nanoparticles

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Metadaten
Titel
Designing difluoro substituted benzene ring based fullerene free acceptors for small Naphthalene Di-Imide based molecules with DFT approaches
verfasst von
Usman Ali
Ayesha Javed
Amanullah
Muhammad Shoaib
Muhammad Kashif
Ali Raza
Shi-Bo Cheng
Javed Iqbal
Publikationsdatum
01.10.2019
Verlag
Springer US
Erschienen in
Optical and Quantum Electronics / Ausgabe 10/2019
Print ISSN: 0306-8919
Elektronische ISSN: 1572-817X
DOI
https://doi.org/10.1007/s11082-019-2047-x

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