Abstract
The upper efficiency of heterojunction organic photovoltaics depends on the increased open-circuit voltage (V oc) and short-circuit current (J sc). So, a higher lowest unoccupied molecular orbital (LUMO) level is necessary for organic acceptor material to possess higher V oc and more photons absorbsorption in the solar spectrum is needed for larger J sc. In this article, we theoretically designed some small molecule acceptors (2∼5) based on fluorene (F), benzothiadiazole, and cyano group (CN) referring to the reported acceptor material 2-[{7-(9,9-di-n-propyl-9H-fluoren-2-yl)benzo[c][1,2,5]thiadiazol-4-yl}methylene]malononitrile (1), the crucial parameters affecting photoelectrical properties of compounds 2∼5 were evaluated by the density functional theory (DFT) and time dependent density functional theory (TDDFT) methods. The results reveal that compared with 1, 3 and 4 could have the better complementary absorption spectra with P3HT, the increased LUMO level, the improved V oc, and the decreased electronic organization energy (λ e). From the simulation of transition density matrix, it is very clear that the excitons of molecules 3 and 4 are easier to separate in the material surface. Therefore, 3 and 4 may become potential acceptor candidates for organic photovoltaic cells. In addition, with the increased number of CN, the optoelectronic properties of the molecules show a regular change, mainly improve the LUMO level, energy gap, V oc, and absorption intensity. In summary, reasonably adjusting CN can effectively improve the photovoltaic properties of small molecule acceptors.
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Acknowledgements
We gratefully acknowledge the financial support from the National Natural Science Foundation of China (Project No. 21363025) and the Science and Technology Development Project Foundation of Jilin Province (20150101008JC).
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Sui, M., Li, S., Pan, Q. et al. Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics. J Mol Model 23, 28 (2017). https://doi.org/10.1007/s00894-016-3205-8
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DOI: https://doi.org/10.1007/s00894-016-3205-8