Abstract
Van der Waals type forces are generally responsible for the stability of conjugated polymer–acceptor complexes, and no charge transfer is observed in the ground state. Electron transfer generally occurs from donor materials to acceptor materials via photoinduced electron transfer. Here, we report a partial ground-state charge transfer in the all-polymer donor–acceptor interface using density functional theory-based methods such as long-range corrected ωB97XD and hybrid meta exchange–correlation M06 functionals. These methods are also used to evaluate the geometrical and electronic properties of conjugated polymers in the neutral and charged states.
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Acknowledgments
We thank the Department of Science and Technology (DST), New Delhi, India, for support of this research under the DST-INSPIRE scheme (DST/INSPIRE/04/2017/001393). We would like to thank the SRM Supercomputer Center, SRM Institute of Science and Technology for providing the computational facility.
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Haseena, S., Ravva, M.K. Insights into the Ground-State Charge Transfer in Conjugated Polymer Donor–Acceptor Complexes. J. Electron. Mater. 50, 1621–1628 (2021). https://doi.org/10.1007/s11664-020-08430-1
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DOI: https://doi.org/10.1007/s11664-020-08430-1