Abstract
Herein present research work, we have designed benzodithiophene based four new molecules (D1–D4) linked with different non fullerene end-capped acceptor units. The structural modifications of four designed organic solar cell molecules have been theoretically analyzed and results are compared with reference molecule R. DFT and TD-DFT approaches have been employed for assessment of photophysical characteristics, natural transition orbitals, density of state, open- circuit voltages (\(V_{{{\text{OC}}}}\)), transition density matrix and charge transfer analysis. The maximum absorption wavelength (\(\lambda_{\max }\)) of designed molecule D4 is large (618.42 nm) with small excitation energy (\(\Delta E\) = 2 eV) and exciton binding energy (Eb = 0.25 eV). The open circuit voltages (\(V_{{{\text{OC}}}}\) = 1.59 eV) of D4 are also higher than others designed molecules including R molecule which exhibits their strong photovoltaic properties for further construction of bulk heterojunction organic solar cell molecules.
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This simulation study has been performed with Gaussian 16 and Gauss View 6.0 package.
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The authors acknowledged the technical and financial support provided by the Punjab Bio-energy Institute, Jhang Road, Faisalabad and Department of Chemistry, University of Agriculture, Faisalabad, 38040, Pakistan.
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Abbas, F., Ali, U., Tallat, A. et al. An optoelectronic study to design better benzodithiophene (BDT) donor unit based non-fullerene organic solar cells (OSCs): the DFT approaches. Chem. Pap. 76, 4977–4987 (2022). https://doi.org/10.1007/s11696-022-02224-x
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DOI: https://doi.org/10.1007/s11696-022-02224-x