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Polymers 2017, 9(12), 692; doi:10.3390/polym9120692

Non-Fullerene Acceptor-Based Solar Cells: From Structural Design to Interface Charge Separation and Charge Transport

College of Science, Northeast Forestry University, Harbin 150040, China
Department of Physics, Liaoning University, Shenyang 110036, China
School of Chemical and Biomedical Engineering, Nanyang Technological University, Singapore 639798, Singapore
Authors to whom correspondence should be addressed.
Received: 27 October 2017 / Revised: 25 November 2017 / Accepted: 4 December 2017 / Published: 8 December 2017
(This article belongs to the Special Issue Polymer Solar Cells)
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The development of non-fullerene small molecule as electron acceptors is critical for overcoming the shortcomings of fullerene and its derivatives (such as limited absorption of light, poor morphological stability and high cost). We investigated the electronic and optical properties of the two selected promising non-fullerene acceptors (NFAs), IDIC and IDTBR, and five conjugated donor polymers using quantum-chemical method (QM). Based on the optimized structures of the studied NFAs and the polymers, the ten donor/acceptor (D/A) interfaces were constructed and investigated using QM and Marcus semi-classical model. Firstly, for the two NFAs, IDTBR displays better electron transport capability, better optical absorption ability, and much greater electron mobility than IDIC. Secondly, the configurations of D/A yield the more bathochromic-shifted and broader sunlight absorption spectra than the single moiety. Surprisingly, although IDTBR has better optical properties than IDIC, the IDIC-based interfaces possess better electron injection abilities, optical absorption properties, smaller exciton binding energies and more effective electronic separation than the IDTBR-based interfaces. Finally, all the polymer/IDIC interfaces exhibit large charge separation rate (KCS) (up to 1012–1014 s−1) and low charge recombination rate (KCR) (<106 s−1), which are more likely to result in high power conversion efficiencies (PCEs). From above analysis, it was found that the polymer/IDIC interfaces should display better performance in the utility of bulk-heterojunction solar cells (BHJ OSC) than polymer/IDTBR interfaces. View Full-Text
Keywords: non-fullerene acceptors (NFAs); polymers; mobility; charge separation and transport; solar cells non-fullerene acceptors (NFAs); polymers; mobility; charge separation and transport; solar cells

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Wang, Q.; Li, Y.; Song, P.; Su, R.; Ma, F.; Yang, Y. Non-Fullerene Acceptor-Based Solar Cells: From Structural Design to Interface Charge Separation and Charge Transport. Polymers 2017, 9, 692.

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