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Novel benzodithiophene-based polymer acceptors for efficient organic solar cells

Abstract

All polymer organic solar cells afford unique potentials due to the tunable chemical and electronic properties of both polymer donors and polymer acceptors. Compared with the rapid development of polymer donors, the development of polymer acceptors lags far behind. To seek for high-performance polymer acceptors used in organic solar cells, based on the experimentally reported D-A polymer acceptor (NDI2OD-T2)n(P1), a series of novel acceptors, titled (BDTNDI2OD-T2)n(P2), (BDTNDTI)n(P3), (BDTNDI2OD-Tz2)n(P4), and (BDTNDTzI)n(P5), were designed by introduction of the benzodithiophene (BDT) unit and the nitrogen atom in the bridged thiophene ring. The density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods were applied to study the effect of BDT unit and nitrogen atom on the geometrical, optical, electronic, and charge transport properties. The obtained results show that incorporation of the electron-donating BDT unit into P1 and the replacement of carbon atom by nitrogen atom in the bridged thiophene ring are effective strategies to lower the LUMO energy and exciton binding energies, and enhance light-absorbing capacities and electron mobility. Moreover, among the investigated molecules, P2 and P5 exhibit stronger and broader light absorption, higher light absorption efficiencies and exciton separation abilities as well as electron mobilities, therefore are recommended as promising polymer acceptors for future high-efficiency organic solar cells.

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Publication details

The article was received on 29 Jun 2017, accepted on 08 Aug 2017 and first published on 08 Aug 2017


Article type: Paper
DOI: 10.1039/C7CP04372D
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Novel benzodithiophene-based polymer acceptors for efficient organic solar cells

    Y. Wang, Q. Li and Z. Li, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP04372D

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