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Title: 3D crystal framework regulation enables se-functionalized small molecule acceptors achieve over 19% efficiency
Authors: Gao, W
Ma, R 
Zhu, L
Li, L
Lin, FR
Dela Peña, TA 
Wu, J
Li, M 
Zhong, W
Wu, X
Fink, Z
Tian, C
Liu, F
Wei, Z
Jen, AKY
Li, G 
Issue Date: May-2024
Source: Advanced energy materials, 17 May 2024, v. 14, no. 19, 2304477
Abstract: Se-functionalized small molecule acceptors (SMAs) exhibit unique advantages in constructing materials with near-infrared absorption, but their photovoltaic performance lags behind that of S-containing analogs in organic solar cells (OSCs). Herein, two new Se-containing SMAs, namely Se-EH and Se-EHp, are designed and synthesized by regulating bifurcation site of outer alkyl chain, which enables Se-EH and Se-EHp to form different 3D crystal frameworks from CH1007. Se-EH displays tighter π–π stacking and denser packing framework with smaller-sized pore structure induced by larger steric hindrance effect of outer alkyl chain branched at 2-position, and a higher dielectric constant of PM6:Se-EH active layer can be obtained. OSCs based on PM6:Se-EH achieved very high PCEs of 18.58% in binary and 19.03% in ternary devices with a high FF approaching 80% for Se-containing SMAs. A more significant alkyl chain steric hindrance effect in Se-EH adjusts the molecular crystallization to form a favorable nanofiber interpenetrating network with an appropriate domain size to reduce rate of sub-ns recombination and promote balanced transport of carriers. This work provides references for further design and development of highly efficient Se-functionalized SMAs.
Keywords: Organic solar cells
Selenium-functionalization
Single-crystal
Small molecule acceptor
Publisher: Wiley-VCH Verlag GmbH & Co. KGaA
Journal: Advanced energy materials 
ISSN: 1614-6832
EISSN: 1614-6840
DOI: 10.1002/aenm.202304477
Rights: © 2024 The Authors. Advanced Energy Materials published by Wiley-VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
The following publication W. Gao, R. Ma, L. Zhu, L. Li, F. R. Lin, T. A. Dela Peña, J. Wu, M. Li, W. Zhong, X. Wu, Z. Fink, C. Tian, F. Liu, Z. Wei, A. K. Jen, G. Li, 3D Crystal Framework Regulation Enables Se-Functionalized Small Molecule Acceptors Achieve Over 19% Efficiency. Adv. Energy Mater. 2024, 14, 2304477 is available at https://doi.org/10.1002/aenm.202304477.
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