Abstract
A series of organic donor molecules of the donor–acceptor–donor (D1-π–A–π-D2) type containing triphenylamine (TPA) and thiophene (Th) as donor units and 4,7-di(thiophen-2-yl)benzo[c][1,2,5] thiadiazole (DBT), 4,7-di(thiophen-2-yl)benzo[c][1,2,5] oxodiazole (DBO) and 4,7-di(thiophen-2-yl)benzo[c][1,2,5] selenadiazole (DBSe) as acceptor fragments with vinyl moiety as π-bridge and nitro unit (−NO2) as electron withdrawing end cap have been designed for organic solar cell applications. The designed molecules are analyzed using density functional theory (DFT) and time dependent-DFT (TD-DFT) calculations at PBE0/6-31G(d,p) level. The effect of heteroatom substitutions from sulphur in central DBT unit with oxygen in DBO and selenium in DBSe were studied. The geometrical and electronic basis for selecting the number of Thn(n = 1–5) units as donor fragments has been elucidated in detail. The designed donors are screened against [6,6]-phenyl-C61-butyric acid methyl ester (PCBM), bisPCBM, and PC70BM as reference acceptors. The ordering of frontier molecular orbitals (FMOs) of the designed donors and those of the fullerene acceptors has been compared to develop more compatible organic donor molecule to be used in tandem with these acceptors. Results show that a minimum of three thiophene units are necessary for an optimum alignment of FMOs with those of PCBM derivatives. The hetero substitution of S by Se alters the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels and there by reduces the band gap to 1.99 eV with wide absorption range from ultraviolet to infrared regions.
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Acknowledgments
This work was supported by the CSIR-Central Leather Research Institute (CLRI) funded through the Council of Scientific and Industrial Research (CSIR) under the “Technologies and Products for Solar Energy Utilization through Networks (CSIR-TAPSUN)” programme entitled “Novel Approaches for Solar Energy Conversion” (NWP-54).
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Shyam Vinod Kumar, P., Varathan, E., Vijay, D. et al. Theoretical Design of Benzoselenadiazole Based Organic Donor Molecules for Solar Cell Applications. Proc. Natl. Acad. Sci., India, Sect. A Phys. Sci. 86, 297–312 (2016). https://doi.org/10.1007/s40010-016-0275-z
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DOI: https://doi.org/10.1007/s40010-016-0275-z