Abstract
Naphthalene diimide based non-fullerene organic solar cells are studied via employing CAM-B3LYP/6-31 G** and ωB97XD/6-31 G** series of density functional theory and designed four novel structures with better photovoltaic properties in contrast with reference molecule. During simulation analysis, ground and excited state geometries, together with dipole moment, electron and hole mobilities and absorption spectra were analyzed. Meanwhile, stability of energy orbitals, % electron transport contributions, oscillating strength and open circuit voltages were also evaluated. Reorganization energy directly relates with mobility of charged species. Low reorganization energy of ND-2 and ND-1 displayed high electron and hole transport mobilities, respectively. Open circuit voltages of designed molecules are also higher than reference molecule which enlightened their enhanced and tuned optoelectronic properties toward further construction of solar cell devices.
Graphic abstract
Tuned absorption spectra of designed NDI based non-fullerene solar cells.
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The data which support the finding of this study will be made available upon reasonable request.
Code information
This simulation analysis was carried out with Gauss View 5.0 and Gaussian 09 package.
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Acknowledgements
The authors acknowledge the technical and financial supports provided by Department of Chemistry, University of Agriculture Faisalabad, Faisalabad, 38040, Pakistan and Punjab Bioenergy Institute, Jhang Road, Faisalabad, 38040, Pakistan.
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Ali, U., Tariq, A., Kiran, A. et al. Tuning the absorption and optoelectronic properties of naphthalene diimide based solar cells with non-fullerene acceptors. Chem. Pap. 75, 4327–4336 (2021). https://doi.org/10.1007/s11696-021-01671-2
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DOI: https://doi.org/10.1007/s11696-021-01671-2